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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:46 UTC
Update Date2022-03-07 02:56:27 UTC
HMDB IDHMDB0040070
Secondary Accession Numbers
  • HMDB40070
Metabolite Identification
Common Name5-Ethyl-2,4-dimethylthiazole
Description5-Ethyl-2,4-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Ethyl-2,4-dimethylthiazole is an earthy, meaty, and nutty tasting compound. 5-Ethyl-2,4-dimethylthiazole has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), mushrooms, arabica coffees (Coffea arabica), oyster mushrooms (Pleurotus ostreatus), and nuts. This could make 5-ethyl-2,4-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-2,4-dimethylthiazole.
Structure
Data?1563863484
Synonyms
ValueSource
2,4-Dimethyl-5-ethylthiazoleHMDB
5-Ethyl-2,4-dimethyl-1,3-thiazoleHMDB
5-Ethyl-2,4-dimethyl-thiazoleHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name5-ethyl-2,4-dimethyl-1,3-thiazole
Traditional Name5-ethyl-2,4-dimethyl-1,3-thiazole
CAS Registry Number38205-61-7
SMILES
CCC1=C(C)N=C(C)S1
InChI Identifier
InChI=1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
InChI KeyDALUCNUGMDNXET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP2.81ALOGPS
logP1.98ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.88 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.44231661259
DarkChem[M-H]-127.04431661259
DeepCCS[M+H]+137.20730932474
DeepCCS[M-H]-134.69330932474
DeepCCS[M-2H]-171.02130932474
DeepCCS[M+Na]+146.14730932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-2,4-dimethylthiazoleCCC1=C(C)N=C(C)S11393.4Standard polar33892256
5-Ethyl-2,4-dimethylthiazoleCCC1=C(C)N=C(C)S11048.0Standard non polar33892256
5-Ethyl-2,4-dimethylthiazoleCCC1=C(C)N=C(C)S11071.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2,4-dimethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-3900000000-f390cddc77a44ee601232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2,4-dimethylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-98d982428a7d032b964d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Positive-QTOFsplash10-0006-0900000000-d140f1187148e242368c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Positive-QTOFsplash10-014i-9300000000-59113a3803b96c8d92912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Negative-QTOFsplash10-0006-6900000000-650799367766c808e87a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Negative-QTOFsplash10-0006-2900000000-3db3904fdf21a5329b842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-26c0304d61ba273917a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Positive-QTOFsplash10-0006-0900000000-dd36905950d7029ef1362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Positive-QTOFsplash10-0006-1900000000-83118e8152d960ea7d0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Positive-QTOFsplash10-00di-9100000000-4a6841781a321b344ef32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 10V, Negative-QTOFsplash10-0006-5900000000-16cbad8febd88db5f88c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 20V, Negative-QTOFsplash10-052f-9300000000-9833298a414dc587323c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2,4-dimethylthiazole 40V, Negative-QTOFsplash10-0abd-9000000000-6a6d8eb0983f9ebcf0292021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019757
KNApSAcK IDNot Available
Chemspider ID142515
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162293
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .