7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- (CHEM009821)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:11:41 UTC
Update Date2026-03-31 18:08:26 UTC
Accession NumberCHEM009821
Identification
Common Name7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonateGenerator
2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulphonateGenerator
2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulphonic acidGenerator
Chemical FormulaC14H12N2O3S2
Average Molecular Mass320.380 g/mol
Monoisotopic Mass320.029 g/mol
CAS Registry Number130-17-6
IUPAC Name2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
Traditional Name2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
SMILESCC1=C(C2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
InChI KeyKGZUHYIHYBDNLC-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
  • Arylsulfonic acid or derivatives
  • 1,3-benzothiazole
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen 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 Solubility0.023 g/LALOGPS
logP0.63ALOGPS
logP2.67ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)2.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.59 m³·mol⁻¹ChemAxon
Polarizability32.29 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-00di-0029000000-22bfefb3d696510f6df9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0098000000-3545959301a434d3a09cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-d9c986fc008f4acdffe1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3009000000-44b95747ffed48e54748Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-4195000000-d2e2e082474480d01ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9231000000-e85397f3d184a57c2807Spectrum
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 ID174223
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available