Showing metabocard for 4-Ethyl-2-isopropyl-5-methylthiazole (MMDBc0033524)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:10 UTC
Update Date2024-04-30 20:11:48 UTC
Metabolite IDMMDBc0033524
Metabolite Identification
Common Name4-Ethyl-2-isopropyl-5-methylthiazole
Description4-Ethyl-2-isopropyl-5-methylthiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. [PMID: 12358442 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634c28624f8>


  Mrv0541 05061311372D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005634c28624f8>

HMDB0040081
     RDKit          3D
4-Ethyl-5-methyl-2-(1-methylethyl)thiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6359    1.9544   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.4602   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.1259   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.5028   -0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.0249   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.5074   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.7081   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    1.1285    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.5372    0.4204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.3684    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -2.3491    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    2.2892   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    2.3348   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.4994    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.2472    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.0487   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.2466   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.4856   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.3262   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.3629   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.4254    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    1.8928    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.6625    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -3.3970    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -2.3162    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1985    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005634c28624f8>


  Mrv0541 05061311372D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033524

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)SC(=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3

> <INCHI_KEY>
CMIKRIOXEPLAGU-UHFFFAOYSA-N

> <FORMULA>
C9H15NS

> <MOLECULAR_WEIGHT>
169.287

> <EXACT_MASS>
169.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.123591524880535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.4763922776666663

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6914747167115203

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.1832

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-isopropyl-5-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005634c28624f8>

HMDB0040081
     RDKit          3D
4-Ethyl-5-methyl-2-(1-methylethyl)thiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6359    1.9544   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.4602   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.1259   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.5028   -0.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.0249   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.5074   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.7081   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    1.1285    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -1.5372    0.4204 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.3684    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -2.3491    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    2.2892   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    2.3348   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.4994    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    0.2472    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.0487   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.2466   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.4856   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.3262   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.3629   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.4254    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    1.8928    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.6625    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -3.3970    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -2.3162    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1985    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10  3  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for #<Metabolite:0x00005634c28624f8>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    1    8                                                       
CONECT    6    2    3    9                                                  
CONECT    7    4    8   11                                                  
CONECT    8    5    7   10                                                  
CONECT    9    6   10   11                                                  
CONECT   10    8    9                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00005634c28624f8>

COMPND    HMDB0040081
HETATM    1  C1  UNL     1      -2.636   1.954  -0.434  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.696   0.460  -0.257  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.310  -0.126  -0.090  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.236   0.503  -0.455  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.945  -0.025  -0.299  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.310   0.507  -0.676  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.118  -0.708  -1.067  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.020   1.129   0.510  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.549  -1.537   0.420  1.00  0.00           S  
HETATM   10  C8  UNL     1      -1.147  -1.368   0.465  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.148  -2.349   0.979  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.677   2.289  -0.867  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.444   2.335  -1.103  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.770   2.499   0.544  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.320   0.247   0.618  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.174   0.049  -1.169  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.220   1.247  -1.491  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.154  -0.486  -1.331  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.175  -1.326  -0.115  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.578  -1.363  -1.778  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.663   0.425   1.064  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.717   1.893   0.053  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.302   1.662   1.137  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.743  -3.397   0.902  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.033  -2.316   0.329  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.417  -2.199   2.018  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   10   10
CONECT    4    5    5
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   11
CONECT   11   24   25   26
END
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SMILES for #<Metabolite:0x00005634c28624f8>

CCC1=C(C)SC(=N1)C(C)C
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INCHI for #<Metabolite:0x00005634c28624f8>

InChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3
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Synonyms
ValueSource
4-Ethyl-5-methyl-2-(1-methylethyl)thiazole, 9ciHMDB
Molecular FormulaC9H15NS
Average Mass169.287
Monoisotopic Mass169.092520175
IUPAC Name4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional Name4-ethyl-2-isopropyl-5-methyl-1,3-thiazole
CAS Registry Number87116-68-5
SMILES
CCC1=C(C)SC(=N1)C(C)C
InChI Identifier
InChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3
InChI KeyCMIKRIOXEPLAGU-UHFFFAOYSA-N