6-fluoro-2-(1H-pyrrol-1-yl)-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 120923
• Molecular Formular: C12H7FN2O2S
• Molecular Mass: 262.2595832
• Monoisotopic Mass: 262.02122669
• SMILES: c1(nc2c(C(=O)O)cc(cc2s1)F)n1cccc1
• Canonical SMILES: Fc1cc2sc(nc2c(c1)C(=O)O)n1cccc1
• InChI: InChI=1S/C12H7FN2O2S/c13-7-5-8(11(16)17)10-9(6-7)18-12(14-10)15-3-1-2-4-15/h1-6H,(H,16,17)
• InChIKey: JMZXWBARFLNAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(1H-pyrrol-1-yl)-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-(pyrrol-1-yl)-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 6-fluoro-2-(1H-pyrrol-1-yl)benzo[d]thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215276
• PubChem CID: 56762419

CALCULATED PROPERTIES

• Acid pKa: 2.4547899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20658691
• LogD (pH = 7.4): -0.7159568
• Log P: 2.5672803
• Molar Refractivity: 73.827 cm^3
• Polarizability: 24.985968 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true