5-[({[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 82788
• 分子式: C15H11ClN4O4S2
• 平均质量: 410.85524
• 单一同位素质量: 409.99102453
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)N=S(=O)(c1ccc(cc1)Cl)C)[O-]
• Canonical SMILES: Clc1ccc(cc1)S(=NC(=S)NC(=O)c1ccc2c(c1)no[n+]2[O-])(=O)C
• InChI: InChI=1S/C15H11ClN4O4S2/c1-26(23,11-5-3-10(16)4-6-11)19-15(25)17-14(21)9-2-7-13-12(8-9)18-24-20(13)22/h2-8H,1H3,(H,17,21,25)
• InChIKey: SFGVTWLOQMTAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-[({[(4-chlorophenyl)(methyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: 5-{[({[1-(4-chlorophenyl)-1-methyl-1-oxo-lambda~6~-sulphanylidene]amino}carbothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

登记号

• MDL号: MFCD00098256
• PubChem SID: 162069907
• PubChem CID: 2779094

理论计算性质

• Acid pKa: 8.14793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.501874
• LogD (pH = 7.4): 2.4332106
• Log P: 2.5334
• 摩尔折射率: 122.5706 cm^3
• 极化性: 39.763844 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true