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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:46 UTC
Update Date2019-07-23 06:31:27 UTC
HMDB IDHMDB0040089
Secondary Accession Numbers
  • HMDB40089
Metabolite Identification
Common Name2,5-Diethyl-4-propylthiazole
Description2,5-Diethyl-4-propylthiazole 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. 2,5-Diethyl-4-propylthiazole is a strong basic compound (based on its pKa). 2,5-Diethyl-4-propylthiazole is a fruity, green, and mango tasting compound. Outside of the human body, 2,5-Diethyl-4-propylthiazole has been detected, but not quantified in, nuts. This could make 2,5-diethyl-4-propylthiazole a potential biomarker for the consumption of these foods.
Structure
Data?1563863487
SynonymsNot Available
Chemical FormulaC10H17NS
Average Molecular Weight183.314
Monoisotopic Molecular Weight183.108170239
IUPAC Name2,5-diethyl-4-propyl-1,3-thiazole
Traditional Name2,5-diethyl-4-propyl-1,3-thiazole
CAS Registry Number4276-68-0
SMILES
CCCC1=C(CC)SC(CC)=N1
InChI Identifier
InChI=1S/C10H17NS/c1-4-7-8-9(5-2)12-10(6-3)11-8/h4-7H2,1-3H3
InChI KeyCNHZSCGZZKCROX-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

Route of exposure:

Biological location:

Source:

Role

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 Solubility0.04 g/LALOGPS
logP4.59ALOGPS
logP3.82ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)3.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.73 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v00-3900000000-f7814113b8faf657d545Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-25c7e8c27c3c26eb4c0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-4090ae70cdea6d3a3fbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9200000000-161b911d8a06bf32ddc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-6900000000-5910882857fd9405a3caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2946b5d77ab709c0689eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00yr-9000000000-0d4750f4953989c863a7Spectrum
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 IDFDB019776
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55295881
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .