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

• ChemBase ID: 84049
• Molecular Formular: C17H15Br2ClN2S
• Molecular Mass: 474.6404
• Monoisotopic Mass: 471.90112117
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1C)Br)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1C)Br.[Br-]
• InChI: InChI=1S/C17H14BrClN2S.BrH/c1-11-9-13(18)5-8-15(11)20-17-21(2)16(10-22-17)12-3-6-14(19)7-4-12;/h3-10H,1-2H3;1H
• InChIKey: VJEMNXXAXQICNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00208487
• PubChem SID: 162071165
• PubChem CID: 2781370

CALCULATED PROPERTIES

• Acid pKa: 9.1447115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1773317
• LogD (pH = 7.4): 2.1698706
• Log P: 2.1774278
• Molar Refractivity: 107.544 cm^3
• Polarizability: 38.12567 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true