(2Z)-{2-[(Chloroacetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid (CHEM020786)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:25:31 UTC
Update Date2016-11-09 01:16:16 UTC
Accession NumberCHEM020786
Identification
Common Name(2Z)-{2-[(Chloroacetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2Z)-2-{2-[(2-chloro-1-hydroxyethylidene)amino]-1,3-thiazol-4-yl}-2-(methoxyimino)acetateGenerator
2-(2-Chloroacetamidothiazol-4-yl)-(Z)-2-methoxyiminoacetic acidMeSH
2-CAT-miaMeSH
Chemical FormulaC8H8ClN3O4S
Average Molecular Mass277.680 g/mol
Monoisotopic Mass276.992 g/mol
CAS Registry Number64486-18-6
IUPAC Name(2Z)-2-{2-[(2-chloro-1-hydroxyethylidene)amino]-1,3-thiazol-4-yl}-2-(methoxyimino)acetic acid
Traditional Name(2Z)-{2-[(2-chloro-1-hydroxyethylidene)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid
SMILESCO\N=C(/C(O)=O)C1=CSC(N=C(O)CCl)=N1
InChI IdentifierInChI=1S/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/b12-6-
InChI KeyJVFVSVLCXCDOPD-SDQBBNPISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-arylamides
Alternative Parents
Substituents
  • N-arylamide
  • 2,4-disubstituted 1,3-thiazole
  • Azole
  • Chloroacetamide
  • Thiazole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Alkyl chloride
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP0.58ALOGPS
logP2.11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area104.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.24 m³·mol⁻¹ChemAxon
Polarizability24.76 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-0458d978b85ae3ee10f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-8950000000-544892932cfe89900ea5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9410000000-6276ef4f4c2a3fe680e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-60fa6473a3f2e6111440Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-0190000000-129e55925f670601d6cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4930000000-87793fead67d969f1e01Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5858790
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available