4-Ethyl-2-isopropyl-5-methylthiazole (YMDB01508)

Identification
YMDB IDYMDB01508
Name4-Ethyl-2-isopropyl-5-methylthiazole
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description4-Ethyl-5-methyl-2-(1-methylethyl)thiazole 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. Based on a literature review very few articles have been published on 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole, 9ci
CAS number87116-68-5
WeightAverage: 169.287
Monoisotopic: 169.092520175
InChI KeyCMIKRIOXEPLAGU-UHFFFAOYSA-N
InChIInChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3
IUPAC Name4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional IUPAC Name4-ethyl-2-isopropyl-5-methyl-1,3-thiazole
Chemical FormulaC9H15NS
SMILESCCC1=C(C)SC(=N1)C(C)C
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.091 g/LALOGPS
logP3.85ALOGPS
logP3.48ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.18 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxu-4900000000-459ae49dcaf815b8731dJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-59f56cccffd3ef8c926bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-01d865357fbc3512f1bcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-595713f9b898bf84912cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-0d12ea83029c586acf67JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-d9436b8758825dcbaee2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-62e30633aa7e16cbb97cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-eec6099ab888b6fb9cefJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-52997b03f22b870862edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-9400000000-518fb029c1d8b7701e08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-ca3922105d02910aba50JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-9992ba13c98fb54e7cb1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9200000000-5706b82449b3bd1277c1JSpectraViewer
References
References:
  • Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0040081
Pubchem Compound ID593048
Kegg IDNot Available
ChemSpider ID515537
FOODB IDFDB019768
Wikipedia IDNot Available
BioCyc IDNot Available