6-chloro-N-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase编号: 86647
• 分子式: C12H10ClN3O2S2
• 平均质量: 327.8097
• 单一同位素质量: 326.99029626
• SMILES: S(=O)(=O)(c1c(nc2n1ccs2)Cl)Nc1ccc(cc1)C
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)Nc1ccc(cc1)C)ccs2
• InChI: InChI=1S/C12H10ClN3O2S2/c1-8-2-4-9(5-3-8)15-20(17,18)11-10(13)14-12-16(11)6-7-19-12/h2-7,15H,1H3
• InChIKey: VXNXFNHXEIMTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC传统名: 6-chloro-N-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• 别名: N5-(4-methylphenyl)-6-chloroimidazo[2,1-b][1,3]thiazole-5-sulphonamide

登记号

• MDL号: MFCD00203400
• PubChem SID: 162073763
• PubChem CID: 2799716

理论计算性质

• Acid pKa: 6.1755843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6274893
• LogD (pH = 7.4): 1.7986025
• Log P: 2.7041
• 摩尔折射率: 90.5052 cm^3
• 极化性: 30.702728 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true