({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate

• ChemBase编号: 86643
• 分子式: C13H8Cl2N4O2S
• 平均质量: 355.19922
• 单一同位素质量: 353.97450188
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C13H8Cl2N4O2S/c14-8-1-3-9(4-2-8)17-13(20)21-16-7-10-11(15)18-12-19(10)5-6-22-12/h1-7H,(H,17,20)
• InChIKey: JZOHOXZAVYUFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate
• 别名: 6-chloro-5-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]imidazo[2,1-b][1,3]thiazole

登记号

• MDL号: MFCD00203330
• PubChem SID: 162073759
• PubChem CID: 9583112

理论计算性质

• Acid pKa: 12.3707485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2648807
• LogD (pH = 7.4): 4.2648954
• Log P: 4.2649
• 摩尔折射率: 98.7498 cm^3
• 极化性: 31.871506 Å^3
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true