2-chloro-N-[(2Z)-3-methyl-5,5-dioxo-hexahydro-1,5λ6,3-[1λ6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide

• ChemBase编号: 122647
• 分子式: C8H11ClN2O3S2
• 平均质量: 282.76754
• 单一同位素质量: 281.9899619
• SMILES: C\1(=N\C(=O)CCl)/N(C2C(S1)CS(=O)(=O)C2)C
• Canonical SMILES: ClCC(=O)/N=C/1\SC2C(N1C)CS(=O)(=O)C2
• InChI: InChI=1S/C8H11ClN2O3S2/c1-11-5-3-16(13,14)4-6(5)15-8(11)10-7(12)2-9/h5-6H,2-4H2,1H3/b10-8-
• InChIKey: JAKDZJVSEIUEES-NTMALXAHSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(2Z)-3-methyl-5,5-dioxo-hexahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• IUPAC传统名: 2-chloro-N-[(2Z)-3-methyl-5,5-dioxo-tetrahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• 别名: (Z)-2-chloro-N-(3-methyl-5,5-dioxidotetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)acetamide

登记号

• PubChem SID: 162217000
• PubChem CID: 17571616

理论计算性质

• Acid pKa: 16.349314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76459974
• LogD (pH = 7.4): -0.7645996
• Log P: -0.7645996
• 摩尔折射率: 61.9566 cm^3
• 极化性: 25.243486 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true