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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:02 UTC
Update Date2019-07-23 06:23:08 UTC
HMDB IDHMDB0037176
Secondary Accession Numbers
  • HMDB37176
Metabolite Identification
Common Name2-Ethyl-2,5-dihydro-4,5-dimethylthiazole
Description2-Ethyl-2,5-dihydro-4,5-dimethylthiazole, also known as 2-ethyl-4,5-dimethyl-3-thiazoline or fema 3620, belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is a flavouring agent for meats and soups, doubtless as a mixture of cis- and trans-forms. 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is a very strong basic compound (based on its pKa). 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is a chocolate, coffee, and meat. 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is maillard produced in foods. Maillard production in foods.
Structure
Data?1563862988
Synonyms
ValueSource
2,5-Dihydro-4,5-dimethyl-2-ethyl-thiazoleHMDB
2-Ethyl-2,5-dihydro-4,5-dimethyl-thiazoleHMDB
2-Ethyl-4,5-dimethyl thiazolineHMDB
2-Ethyl-4,5-dimethyl-3-thiazolineHMDB
4,5-Dimethyl-2-ethyl-3-thiazolineHMDB
FEMA 3620HMDB
Chemical FormulaC7H13NS
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
IUPAC Name2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
CAS Registry Number76788-46-0
SMILES
CCC1SC(C)C(C)=N1
InChI Identifier
InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
InChI KeyCSACPVARWHDAET-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketimine
  • Azacycle
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP2.83ALOGPS
logP1.94ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)5.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.52 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vi-9300000000-4e3c9044eb1f067714adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-23430be94c5f3ac1c66cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3900000000-23895cd5912b8ae2b8cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9000000000-7ec84d4a1376c4801af5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0016-8900000000-baafed9028f577bcf06eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9500000000-7fa2403998511ee4f2deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9000000000-863e3c336277cf999b61Spectrum
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 IDFDB016172
KNApSAcK IDNot Available
Chemspider ID4515096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362584
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .