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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:43 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032422
Secondary Accession Numbers
  • HMDB32422
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl isobutyrate
Description2-(4-Methyl-5-thiazolyl)ethyl isobutyrate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl isobutyric acidGenerator
2-(5-Methylthiazol-4-yl)ethyl isobutyrateHMDB
2-(5-Methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoic acidHMDB
Chemical FormulaC10H15NO2S
Average Molecular Weight213.297
Monoisotopic Molecular Weight213.082349419
IUPAC Name2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
Traditional Name2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
CAS Registry Number94021-42-8
SMILES
CC(C)C(=O)OCCC1=C(C)SC=N1
InChI Identifier
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3
InChI KeyKMEDDQQKAPHCLF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.34 g/LALOGPS
logP2.77ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.67 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.85931661259
DarkChem[M-H]-142.88631661259
DeepCCS[M+H]+149.82930932474
DeepCCS[M-H]-146.14230932474
DeepCCS[M-2H]-183.08630932474
DeepCCS[M+Na]+158.62530932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-149.832859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-151.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methyl-5-thiazolyl)ethyl isobutyrateCC(C)C(=O)OCCC1=C(C)SC=N12019.6Standard polar33892256
2-(4-Methyl-5-thiazolyl)ethyl isobutyrateCC(C)C(=O)OCCC1=C(C)SC=N11467.5Standard non polar33892256
2-(4-Methyl-5-thiazolyl)ethyl isobutyrateCC(C)C(=O)OCCC1=C(C)SC=N11552.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-cbb24e06b26f629b556e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 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 - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOFsplash10-03di-4590000000-1523acfd71d8310dc8362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOFsplash10-00b9-8910000000-8590ecfec04cd516a61d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOFsplash10-006x-9100000000-119b1171140e9fe0679c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOFsplash10-03di-5390000000-b8590b8486d429da5a222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOFsplash10-000i-9310000000-01f087859de49045a6fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOFsplash10-000i-9000000000-c8b5670716fd7c155ad82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOFsplash10-03di-5590000000-205147147cdd91daba962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOFsplash10-0a4l-9800000000-ed8af96d018e8b3d2f352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOFsplash10-0a4i-9200000000-b21a5413ba6e45493d392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOFsplash10-004i-1900000000-e929c94928e7873c099e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOFsplash10-004i-5900000000-f77183a21994a51d49b52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOFsplash10-004l-8900000000-aa3b6d9b5ea76ae62d4c2021-09-23Wishart 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 IDFDB009865
KNApSAcK IDNot Available
Chemspider ID2289529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023273
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. (). EAFUS: Everything Added to Food in the United States.. .