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Showing metabocard for 5-Ethyl-2-methylthiazole (HMDB0040096)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:38:08 UTC
Update Date2023-02-21 17:27:41 UTC
HMDB IDHMDB0040096
Secondary Accession Numbers
  • HMDB40096
Metabolite Identification
Common Name5-Ethyl-2-methylthiazole
Description5-Ethyl-2-methylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 5-Ethyl-2-methylthiazole has been detected, but not quantified in, several different foods, such as mushrooms, coffee and coffee products, oyster mushrooms (Pleurotus ostreatus), common mushrooms (Agaricus bisporus), and arabica coffees (Coffea arabica). This could make 5-ethyl-2-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-2-methylthiazole.
Structure
Data?1677000460
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040096 (5-Ethyl-2-methylthiazole)

  Mrv0541 05061311372D          

  8  8  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
   -0.3297   -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
    0.9803   -0.1553    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0040096 (5-Ethyl-2-methylthiazole)

HMDB0040096
     RDKit          3D
5-Ethyl-2-methylthiazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8229    0.4391   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7654   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -0.3759   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8829    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.9755    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.0954    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.2416    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.3353   -0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0025   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.0896    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.0663    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.4774    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.2358   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.7420    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.7436    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.3984   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.0165    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0040096 (5-Ethyl-2-methylthiazole)

  Mrv0541 05061311372D          

  8  8  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
   -0.3297   -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
    0.9803   -0.1553    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040096

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CN=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3

> <INCHI_KEY>
JIZHATVFRZONHT-UHFFFAOYSA-N

> <FORMULA>
C6H9NS

> <MOLECULAR_WEIGHT>
127.207

> <EXACT_MASS>
127.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.121056636522761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2-methyl-1,3-thiazole

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.8455328013333332

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.069971099156741

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
35.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040096 (5-Ethyl-2-methylthiazole)

HMDB0040096
     RDKit          3D
5-Ethyl-2-methylthiazole
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8229    0.4391   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7654   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -0.3759   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.8829    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.9755    0.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.0954    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.2416    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.3353   -0.0562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0025   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    1.0896    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    0.0663    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -1.4774    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -1.2358   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.7420    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.7436    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.3984   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.0165    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0040096 (5-Ethyl-2-methylthiazole)

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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    6    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    3    4    8                                                  
CONECT    7    4    5                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0040096 (5-Ethyl-2-methylthiazole)

COMPND    HMDB0040096
HETATM    1  C1  UNL     1      -2.823   0.439  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.951  -0.765  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.508  -0.376  -0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.003   0.883   0.210  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.300   0.976   0.325  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.048  -0.095   0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.549  -0.242   0.316  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.902  -1.335  -0.056  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.765   1.002  -1.043  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.589   1.090   0.775  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.874   0.066   0.105  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.204  -1.477   0.623  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.081  -1.236  -1.173  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.719   1.742   0.285  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.916   0.744   0.695  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.990  -0.398  -0.678  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.806  -1.017   1.052  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   15   16   17
END
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SMILES for HMDB0040096 (5-Ethyl-2-methylthiazole)

CCC1=CN=C(C)S1
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INCHI for HMDB0040096 (5-Ethyl-2-methylthiazole)

InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-ethylthiazoleHMDB
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC Name5-ethyl-2-methyl-1,3-thiazole
Traditional Name5-ethyl-2-methyl-1,3-thiazole
CAS Registry Number19961-52-5
SMILES
CCC1=CN=C(C)S1
InChI Identifier
InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
InChI KeyJIZHATVFRZONHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point124 °CNot Available
Boiling Point170.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility591.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.427 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019783
KNApSAcK IDNot Available
Chemspider ID453350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519732
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .