3-(carboxymethyl)-4-(4-chlorophenyl)-2-[(4-fluorophenyl)amino]-1,3-thiazol-3-ium bromide

• ChemBase ID: 96031
• Molecular Formular: C17H13BrClFN2O2S
• Molecular Mass: 443.7177232
• Monoisotopic Mass: 441.95536657
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)F)CC(=O)O.[Br-]
• Canonical SMILES: Fc1ccc(cc1)Nc1scc([n+]1CC(=O)O)c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C17H12ClFN2O2S.BrH/c18-12-3-1-11(2-4-12)15-10-24-17(21(15)9-16(22)23)20-14-7-5-13(19)6-8-14;/h1-8,10H,9H2,(H,22,23);1H
• InChIKey: QBRUADYXMZAMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-4-(4-chlorophenyl)-2-[(4-fluorophenyl)amino]-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 3-(carboxymethyl)-4-(4-chlorophenyl)-2-[(4-fluorophenyl)amino]-1,3-thiazol-3-ium bromide
• Synonyms: 3-(carboxymethyl)-4-(4-chlorophenyl)-2-(4-fluoroanilino)-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD01764265
• PubChem SID: 162082680
• PubChem CID: 2780862

CALCULATED PROPERTIES

• Acid pKa: 2.4081416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22268549
• LogD (pH = 7.4): -0.739409
• Log P: 0.51593894
• Molar Refractivity: 101.181 cm^3
• Polarizability: 35.80234 Å^3
• Polar Surface Area: 53.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true