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Showing metabocard for 2-Ethylthiazole (HMDB0040036)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:59 UTC
Update Date2023-02-21 17:27:28 UTC
HMDB IDHMDB0040036
Secondary Accession Numbers
  • HMDB40036
Metabolite Identification
Common Name2-Ethylthiazole
Description2-Ethylthiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-Ethylthiazole is a green and nutty tasting compound. 2-Ethylthiazole has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-ethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethylthiazole.
Structure
Data?1677000448
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040036 (2-Ethylthiazole)

  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0040036 (2-Ethylthiazole)

HMDB0040036
     RDKit          3D
2-Ethylthiazole
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.1737    0.3624    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.5290   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -0.2260   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.7228    0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.3364    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.6015   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.8665   -1.1458 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.2885    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1119    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.8454   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.3807   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.6110   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.7355    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.0422   -0.4327 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
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0040036 (2-Ethylthiazole)

  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040036

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3

> <INCHI_KEY>
CGZDWVZMOMDGBN-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.181

> <EXACT_MASS>
113.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.990757036708382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4556391739999999

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4707485441294854

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
30.334

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040036 (2-Ethylthiazole)

HMDB0040036
     RDKit          3D
2-Ethylthiazole
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.1737    0.3624    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.5290   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -0.2260   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -0.7228    0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.3364    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.6015   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    0.8665   -1.1458 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.2885    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1119    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.8454   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.3807   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.6110   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.7355    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.0422   -0.4327 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
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0040036 (2-Ethylthiazole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.713  -1.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306  -1.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.405  -1.246   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -1.060   0.770   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5                                                       
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0040036 (2-Ethylthiazole)

COMPND    HMDB0040036
HETATM    1  C1  UNL     1      -2.174   0.362   0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.301  -0.529  -0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.167  -0.226  -0.275  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.007  -0.723   0.600  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.245  -0.336   0.619  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.630   0.602  -0.303  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.166   0.867  -1.146  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.814  -0.289   0.998  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.660   1.112   0.938  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.919   0.845  -0.360  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.464  -0.381  -1.575  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.498  -1.611  -0.272  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.982  -0.735   1.345  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.633   1.042  -0.433  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    7
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   14
END
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SMILES for HMDB0040036 (2-Ethylthiazole)

CCC1=NC=CS1
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INCHI for HMDB0040036 (2-Ethylthiazole)

InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name2-ethyl-1,3-thiazole
Traditional Name2-ethyl-1,3-thiazole
CAS Registry Number15679-09-1
SMILES
CCC1=NC=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI KeyCGZDWVZMOMDGBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point125.5 - 126 °CNot Available
Boiling Point148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1954 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.852 (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 IDFDB019722
KNApSAcK IDNot Available
Chemspider ID76718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85053
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043911
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.. .