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

• ChemBase编号: 84049
• 分子式: C17H15Br2ClN2S
• 平均质量: 474.6404
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(4-bromo-2-methylphenyl)amino]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC传统名: 2-[(4-bromo-2-methylphenyl)amino]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• 别名: 2-(4-bromo-2-methylanilino)-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide

登记号

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

理论计算性质

• Acid pKa: 9.1447115
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1773317
• LogD (pH = 7.4): 2.1698706
• Log P: 2.1774278
• 摩尔折射率: 107.544 cm^3
• 极化性: 38.12567 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true