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

• ChemBase ID: 96315
• Molecular Formular: C19H18BrCl2FN2S
• Molecular Mass: 476.2330232
• Monoisotopic Mass: 473.97351517
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(c(cc1)F)Cl)CC(C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1CC(C)C)Nc1ccc(c(c1)Cl)F.[Br-]
• InChI: InChI=1S/C19H17Cl2FN2S.BrH/c1-12(2)10-24-18(13-3-5-14(20)6-4-13)11-25-19(24)23-15-7-8-17(22)16(21)9-15;/h3-9,11-12H,10H2,1-2H3;1H
• InChIKey: WJDBHICHVALLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107066
• PubChem SID: 162082964
• PubChem CID: 2781303

CALCULATED PROPERTIES

• Acid pKa: 8.573867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8859463
• LogD (pH = 7.4): 2.8588464
• Log P: 2.8863034
• Molar Refractivity: 113.6454 cm^3
• Polarizability: 40.740475 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true