5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 228776
• Molecular Formular: C12H7NO2S2
• Molecular Mass: 261.31948
• Monoisotopic Mass: 260.99182047
• SMILES: c1(nc2c(s1)cccc2)c1sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H7NO2S2/c14-12(15)10-6-5-9(16-10)11-13-7-3-1-2-4-8(7)17-11/h1-6H,(H,14,15)
• InChIKey: GKBJZPGWTJQYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-Benzothiazol-2-yl-thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD02944091
• PubChem SID: 164284686
• PubChem CID: 829353

CALCULATED PROPERTIES

• Acid pKa: 3.31468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5321012
• LogD (pH = 7.4): 0.28146622
• Log P: 3.6036181
• Molar Refractivity: 76.1605 cm^3
• Polarizability: 26.926205 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%