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

Common Name

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

2-(4-Methyl-5-thiazolyl)ethyl formate 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 formate 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 HMDB32420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

Synonyms

Value Source 2-(5-Methyl-1,3-thiazol-4-yl)ethyl acetateHMDB 2-(5-Methylthiazol-4-yl)ethyl acetateHMDB 4-Thiazoleethanol, 5-methyl-, acetateHMDB

Chemical Formlia

C7H9NO2S Average Molecliar Weight

171.217 Monoisotopic Molecliar Weight

171.035399227 IUPAC Name

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

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

90731-56-9 SMILES

CC1=C(CCOC=O)N=CS1

InChI Identifier

InChI=1S/C7H9NO2S/c1-6-7(8-4-11-6)2-3-10-5-9/h4-5H,2-3H2,1H3

InChI Key

CPIWIFHDFQMGKR-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
  • Azacyclic compounds
  • Organooxygen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives

    • Substituents

  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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

  • Cytoplasm
  • Extracellliar

    • 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 Solubility0.91 mg/mLALOGPS logP1.28ALOGPS logP1.22ChemAxon logS-2.3ALOGPS pKa (Strongest Basic)3.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.19 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity41.98 m3·mol-1ChemAxon Polarizability17.13 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not Available Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • 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

    FDB009863 KNApSAcK ID

    Not Available Chemspider ID

    21105952 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32420 Metagene Link

    HMDB32420 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Rucaparib

    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: 16732220