2-{5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

• ChemBase编号: 154879
• 分子式: C14H11Br2NO6S
• 平均质量: 481.11324
• 单一同位素质量: 478.86738208
• SMILES: CCOc1cc(c(c(c1O)Br)Br)/C=C\1/C(=O)N(C(=O)S1)CC(=O)O
• Canonical SMILES: CCOc1cc(/C=C/2\SC(=O)N(C2=O)CC(=O)O)c(c(c1O)Br)Br
• InChI: InChI=1S/C14H11Br2NO6S/c1-2-23-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(22)24-8/h3-4,20H,2,5H2,1H3,(H,18,19)
• InChIKey: RQVNNDCPVAODES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
• IUPAC传统名: {5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
• 别名: 5-[(2,3-Dibromo-5-ethoxy-4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-3-thiazolidineacetic acid; RU7

登记号

• CAS号: 355400-87-2
• PubChem SID: 162249017
• PubChem CID: 71312016

理论计算性质

• Acid pKa: 1.9921343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23476665
• LogD (pH = 7.4): -0.664073
• Log P: 2.984695
• 摩尔折射率: 95.6406 cm^3
• 极化性: 36.53551 Å^3
• 极化表面积: 104.14 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

• 溶解度: DMSO: ≥20 mg/mL
• 外观: yellow powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H11Br2NO5S2

详细说明

Sigma Aldrich - R1408

Biochem/physiol Actions
RU7 is a selective inhibitor of bacterial β-clamp interaction with DNA polymerase POL III, and an inhibitor of a DNA polymerase sliding clamp. Sliding clamps are proteins which function with diverse DNA polymerases, repair factors, and cell cycle-control proteins. RU7 binds to the peptide-binding pocket of the β-clamp and selectively inhibits Pol III, compared with Pol II and Pol IV.