2-sulfanyl-1,3-benzothiazole-7-carboxylic acid

• ChemBase ID: 806790
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: c12sc(nc1cccc2C(=O)O)S
• Canonical SMILES: Sc1nc2c(s1)c(ccc2)C(=O)O
• InChI: InChI=1S/C8H5NO2S2/c10-7(11)4-2-1-3-5-6(4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
• InChIKey: QKZCJCIRGUQTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1,3-benzothiazole-7-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-1,3-benzothiazole-7-carboxylic acid
• Synonyms: 7-CARBOXY-2-MERCAPTOBENZOTHIAZOLE

Database IDs

• CAS Number: 89898-75-9

CALCULATED PROPERTIES

• Acid pKa: 3.497698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5488989
• LogD (pH = 7.4): -1.1309232
• Log P: 2.5485117
• Molar Refractivity: 51.868 cm^3
• Polarizability: 21.046482 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%