Showing metabocard for 2,4-Dimethylthiazole (MMDBc0033565)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:49 UTC
Update Date2022-08-31 22:36:46 UTC
Metabolite IDMMDBc0033565
Metabolite Identification
Common Name2,4-Dimethylthiazole
Description2,4-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. 2,4-Dimethylthiazole is also reported to be responsible for a beetroot-like aroma. [PMID: 12358442 ]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecdcb4c578>


  Mrv0541 02241223182D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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 S   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
    0.1628    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecdcb4c578>

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3D SDF for #<Metabolite:0x00007fecdcb4c578>

  Mrv0541 02241223182D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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 S   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
    0.1628    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033565

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS/c1-4-7(3)8-6(2)5-9-7/h4-5H2,1-3H3

> <INCHI_KEY>
VDSBMIOHCYMJGU-UHFFFAOYSA-N

> <FORMULA>
C7H13NS

> <MOLECULAR_WEIGHT>
143.25

> <EXACT_MASS>
143.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.447878064279056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
1.6979028620000003

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.990954490134384

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
42.9498

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecdcb4c578>
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PDB for #<Metabolite:0x00007fecdcb4c578>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.304   3.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.816   3.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.032   4.747   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for #<Metabolite:0x00007fecdcb4c578>
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SMILES for #<Metabolite:0x00007fecdcb4c578>
CCC1(C)SCC(C)=N1
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INCHI for #<Metabolite:0x00007fecdcb4c578>
InChI=1S/C7H13NS/c1-4-7(3)8-6(2)5-9-7/h4-5H2,1-3H3
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SynonymsNot Available
Molecular FormulaC7H13NS
Average Mass143.25
Monoisotopic Mass143.076870111
IUPAC Name2-ethyl-2,4-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name2-ethyl-2,4-dimethyl-5H-1,3-thiazole
CAS Registry Number15679-23-9
SMILES
CCC1(C)SCC(C)=N1
InChI Identifier
InChI=1S/C7H13NS/c1-4-7(3)8-6(2)5-9-7/h4-5H2,1-3H3
InChI KeyVDSBMIOHCYMJGU-UHFFFAOYSA-N