Showing metabocard for 4-Ethyl-2,5-dimethylthiazole (MMDBc0033522)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:06 UTC
Update Date2024-04-30 20:11:43 UTC
Metabolite IDMMDBc0033522
Metabolite Identification
Common Name4-Ethyl-2,5-dimethylthiazole
Description4-Ethyl-2,5-dimethylthiazole 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:0x00007fecd1585550>


  Mrv0541 05061311362D          

  9  9  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
    2.0198    0.8843    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
    0.5678    1.9393    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
    0.1553   -0.1553    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
   -0.0997    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecd1585550>

HMDB0040069
     RDKit          3D
4-Ethyl-2,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2148    1.2476   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7048    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.0983    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.7144    0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1564   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.6086   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.3252   -0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.1416   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0660   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.4589   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.9098    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.9173   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.5397    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.0472    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0501    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3098   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.1149   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.9684   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.8140    0.2993 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecd1585550>


  Mrv0541 05061311362D          

  9  9  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
    2.0198    0.8843    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
    0.5678    1.9393    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
    0.1553   -0.1553    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
   -0.0997    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033522

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3

> <INCHI_KEY>
ZJGXJKFDKNNBTK-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21879696514092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-2,5-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2328701523333336

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9049599113390143

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.9818

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecd1585550>

HMDB0040069
     RDKit          3D
4-Ethyl-2,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2148    1.2476   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7048    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.0983    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.7144    0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1564   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.6086   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.3252   -0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.1416   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0660   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.4589   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.9098    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.9173   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.5397    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.0472    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0501    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3098   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.1149   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.9684   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.8140    0.2993 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for #<Metabolite:0x00007fecd1585550>

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       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7    9                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007fecd1585550>

COMPND    HMDB0040069
HETATM    1  C1  UNL     1      -2.215   1.248  -0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.362   0.705   0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.087   0.098   0.401  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.048   0.714   0.457  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.130   0.156  -0.052  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.550   0.609  -0.140  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.535  -1.325  -0.652  1.00  0.00           S  
HETATM    8  C6  UNL     1      -0.103  -1.142  -0.207  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.278  -2.066  -0.406  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.743   0.459  -0.736  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.986   1.910   0.279  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.608   1.917  -0.832  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.120   1.540   1.639  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.936  -0.047   1.508  1.00  0.00           H  
HETATM   15  H6  UNL     1       4.220  -0.238  -0.401  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.904   1.050   0.789  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.586   1.310  -1.007  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.899  -3.115  -0.272  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.552  -1.968  -1.470  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.086  -1.814   0.299  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    8    8
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   15   16   17
CONECT    7    8
CONECT    8    9
CONECT    9   18   19   20
END
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SMILES for #<Metabolite:0x00007fecd1585550>

CCC1=C(C)SC(C)=N1
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INCHI for #<Metabolite:0x00007fecd1585550>

InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
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Synonyms
ValueSource
2,5-Dimethyl-4-ethylthiazoleHMDB
4-Ethyl-2,5-dimethyl-1,3-thiazoleHMDB
4-Ethyl-2,5-dimethyl-thiazoleHMDB
Molecular FormulaC7H11NS
Average Mass141.234
Monoisotopic Mass141.061220047
IUPAC Name4-ethyl-2,5-dimethyl-1,3-thiazole
Traditional Name4-ethyl-2,5-dimethyl-1,3-thiazole
CAS Registry Number32272-57-4
SMILES
CCC1=C(C)SC(C)=N1
InChI Identifier
InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI KeyZJGXJKFDKNNBTK-UHFFFAOYSA-N