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

• ChemBase ID: 84039
• Molecular Formular: C16H12BrCl3N2S
• Molecular Mass: 450.60788
• Monoisotopic Mass: 447.89701443
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(c(c1)Cl)Cl)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(c(c1)Cl)Cl.[Br-]
• InChI: InChI=1S/C16H11Cl3N2S.BrH/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-12-6-7-13(18)14(19)8-12;/h2-9H,1H3;1H
• InChIKey: PNEXPPGTNCEVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566680
• PubChem SID: 162071155
• PubChem CID: 2781347

CALCULATED PROPERTIES

• Acid pKa: 8.429093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1028445
• LogD (pH = 7.4): 2.065508
• Log P: 2.103343
• Molar Refractivity: 104.4896 cm^3
• Polarizability: 37.425575 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true