3-(1,3-benzothiazol-2-yl)benzoic acid

• ChemBase ID: 123017
• Molecular Formular: C14H9NO2S
• Molecular Mass: 255.29176
• Monoisotopic Mass: 255.03539953
• SMILES: c1(nc2c(s1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H9NO2S/c16-14(17)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)18-13/h1-8H,(H,16,17)
• InChIKey: JGHJRMOIZBCSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)benzoic acid
• Synonyms: 3-(benzo[d]thiazol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162217370
• PubChem CID: 17047045

CALCULATED PROPERTIES

• Acid pKa: 3.936257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2196195
• LogD (pH = 7.4): 0.5983947
• Log P: 3.7074475
• Molar Refractivity: 79.4865 cm^3
• Polarizability: 28.226036 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true