4-methyl-5-(β-hydroxyethyl)thiazole (PAMDB120439)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120439
Identification
Name: 4-methyl-5-(β-hydroxyethyl)thiazole
Description:A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-methyl-5-(2'-hydroxyethyl)-thiazole
  • 4-Methyl-5-(2'-hydroxyethyl)-thiazole
  • 4-Methyl-5-(2-hydroxyethyl)-thiazole
  • 4-Methyl-5-thiazolethanol
  • 5-(2-Hydroxyethyl)-4-methylthiazole
  • 5-(2-hydroxyethyl)-4-methylthiazole
  • Hemineurine
Chemical Formula: C6H9NOS
Average Molecular Weight: 143.203
Monoisotopic Molecular Weight: 143.04048
InChI Key: BKAWJIRCKVUVED-UHFFFAOYSA-N
InChI:InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CAS number: 137-00-8
IUPAC Name:2-(4-methyl-1,3-thiazol-5-yl)ethanol
Traditional IUPAC Name: 4-methyl-5-thiazoleethanol
SMILES:CC1(N=CSC(CCO)=1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassAzoles
Direct Parent 4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: < 25 °C
Experimental Properties:
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.26 mg/mLALOGPS
logP0.67ALOGPS
logP0.42ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.32 m3·mol-1ChemAxon
Polarizability14.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
ATP + 4-methyl-5-(β-hydroxyethyl)thiazole → Hydrogen ion + ADP + 4-methyl-5-(2-phosphonooxyethyl)thiazole
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0udi-3910000000-2c7da803c60f23e92cb8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-77f0167f1adcb7bd13deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-7716ea7b3c8440649464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-9500000000-67d0defea9e8825ae1aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1900000000-11ac5d4965cdb773ab47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006w-9600000000-fbed1a518b95bea3510cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7872cc957fe09907a8b7View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
References:
  • Ende M, Spiteller G, Remberg G, Heipertz R (1979)Urinary metabolites of clomethiazole. Detection and structural analysis by gas chromatography-mass spectrometry. Arzneimittel-Forschung 29, Pubmed: 543872
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC17957
HMDBHMDB32985
BIGG43535
CHEMSPIDER1104
PUBCHEM1136
CHEBI17957
LIGAND-CPDC04294
CAS137-00-8