2-(4-hydroxyphenyl)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 30285
• Molecular Formular: C14H9NO3S
• Molecular Mass: 271.29116
• Monoisotopic Mass: 271.03031415
• SMILES: c1(nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H9NO3S/c16-10-4-1-8(2-5-10)13-15-11-6-3-9(14(17)18)7-12(11)19-13/h1-7,16H,(H,17,18)
• InChIKey: YCMUXDJTCIQKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(4-Hydroxy-phenyl)-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD00853141
• PubChem SID: 160993592
• PubChem CID: 5408293

CALCULATED PROPERTIES

• Acid pKa: 3.8661654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.851105
• LogD (pH = 7.4): 0.25399005
• Log P: 3.4922595
• Molar Refractivity: 81.4674 cm^3
• Polarizability: 28.828287 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false