4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 96294
• Molecular Formular: C16H12BrClF2N2S
• Molecular Mass: 417.6986864
• Monoisotopic Mass: 415.95611551
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1F)F)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1F)F.[Br-]
• InChI: InChI=1S/C16H11ClF2N2S.BrH/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-14-7-6-12(18)8-13(14)19;/h2-9H,1H3;1H
• InChIKey: PJIASCDGTZLYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-(2,4-difluoroanilino)-3-methyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00104898
• PubChem SID: 162082943
• PubChem CID: 2781267

CALCULATED PROPERTIES

• Acid pKa: 6.6414776
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1511487
• LogD (pH = 7.4): 0.40931398
• Log P: 1.1806575
• Molar Refractivity: 95.3128 cm^3
• Polarizability: 33.01282 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true