2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide

• ChemBase编号: 231687
• 分子式: C14H12ClFN2O3S
• 平均质量: 342.7730832
• 单一同位素质量: 342.02411915
• SMILES: N1(C(=O)S/C(=C\c2c(F)cccc2)/C1=O)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1C(=O)S/C(=C\c2ccccc2F)/C1=O
• InChI: InChI=1S/C14H12ClFN2O3S/c15-8-12(19)17-5-6-18-13(20)11(22-14(18)21)7-9-3-1-2-4-10(9)16/h1-4,7H,5-6,8H2,(H,17,19)/b11-7-
• InChIKey: KLENFLGDRYZRJC-XFFZJAGNSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl}acetamide
• 别名: 2-Chloro-N-{2-[5-(2-fluoro-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-ethyl}-acetamide

登记号

• MDL号: MFCD06654928
• PubChem SID: 164287597
• PubChem CID: 2424208

理论计算性质

• Acid pKa: 12.16998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7755435
• LogD (pH = 7.4): 1.775537
• Log P: 1.7755436
• 摩尔折射率: 83.4809 cm^3
• 极化性: 31.413488 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.493

产品相关信息

• 纯度: 95%