Posted inUncategorized

2-(4-Methyl-5-thiazolyl)ethyl isobutyrate

Common Name

2-(4-Methyl-5-thiazolyl)ethyl isobutyrate Description

2-(4-Methyl-5-thiazolyl)ethyl isobutyrate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-(4-Methyl-5-thiazolyl)ethyl isobutyrate belongs to the family of Thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one slifur atom, one nitrogen, and three carbon atoms. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

Synonyms

Value Source 2-(5-Methylthiazol-4-yl)ethyl isobutyrateHMDB

Chemical Formlia

C10H15NO2S Average Molecliar Weight

213.297 Monoisotopic Molecliar Weight

213.082349419 IUPAC Name

2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate Traditional Name

2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate CAS Registry Number

94021-42-8 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 Key

KMEDDQQKAPHCLF-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Azoles Sub Class

Thiazoles Direct Parent

4,5-disubstituted thiazoles Alternative Parents

  • Heteroaromatic compounds
  • Carboxylic acid esters
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.34 mg/mLALOGPS logP2.77ALOGPS logP2.51ChemAxon logS-2.8ALOGPS pKa (Strongest Basic)3.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.19 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity55.67 m3·mol-1ChemAxon Polarizability23.26 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009865 KNApSAcK ID

    Not Available Chemspider ID

    2289529 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32422 Metagene Link

    HMDB32422 METLIN ID

    Not Available PubChem Compound

    3023273 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Tirasemtiv

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 10680575