Methyl ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)acetate (CHEM044584)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:23:52 UTC
Update Date2016-11-09 01:23:09 UTC
Accession NumberCHEM044584
Identification
Common NameMethyl ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino}oxy)acetate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 2-({[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetic acidGenerator
Methyl 2-({[2-(1,3-benzothiazol-2-ylsulphanyl)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetateGenerator
Methyl 2-({[2-(1,3-benzothiazol-2-ylsulphanyl)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetic acidGenerator
Chemical FormulaC15H12N4O4S3
Average Molecular Mass408.470 g/mol
Monoisotopic Mass408.002 g/mol
CAS Registry Number246035-38-1
IUPAC Namemethyl 2-({[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetate
Traditional Namemethyl ({[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-imino-3H-1,3-thiazol-4-yl)-2-oxoethylidene]amino}oxy)acetate
SMILESCOC(=O)CON=C(C(=O)SC1=NC2=CC=CC=C2S1)C1=CSC(=N)N1
InChI IdentifierInChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)
InChI KeyOAMJLTUHASKYSM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Aryl thioether
  • 2,4-disubstituted 1,3-thiazole
  • 1,3-thiazol-2-amine
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Thiazole
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.053 g/LALOGPS
logP2.76ALOGPS
logP3.75ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.04ChemAxon
pKa (Strongest Basic)0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.73 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity110.75 m³·mol⁻¹ChemAxon
Polarizability39.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-3023900000-12db02e404d611e85b45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5349300000-5d52ad2a33b12e39b62aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9511000000-e96f4cc22b2c296cf8ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05o0-0902400000-6352c8de9fec499b41d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-aa90eb059b8be769f6e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-8d889fae620faff66b4bSpectrum
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 ID74600954
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available