methyl 2-[3-(4-chlorophenyl)-2-(2,4-dichlorobenzamido)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

• ChemBase编号: 155019
• 分子式: C19H11Cl3N2O4S
• 平均质量: 469.72564
• 单一同位素质量: 467.95051088
• SMILES: COC(=O)/C=C/1\C(=O)N(/C(=N/C(=O)c2ccc(cc2Cl)Cl)/S1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)/C=C\1/S/C(=N\C(=O)c2ccc(cc2Cl)Cl)/N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H11Cl3N2O4S/c1-28-16(25)9-15-18(27)24(12-5-2-10(20)3-6-12)19(29-15)23-17(26)13-7-4-11(21)8-14(13)22/h2-9H,1H3
• InChIKey: SDGLYCKTPKZBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(4-chlorophenyl)-2-(2,4-dichlorobenzamido)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• IUPAC传统名: methyl 2-[3-(4-chlorophenyl)-2-(2,4-dichlorobenzamido)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• 别名: 2-[3-(4-chlorophenyl)-2-[(2,4-dichlorobenzoyl)imino]-4-oxo-5-thiazolidinylidene]-acetic acid, methyl ester; FR-171113; FR-171113

登记号

• CAS号: 173904-50-2
• PubChem SID: 162249157
• PubChem CID: 25015749

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1492953
• LogD (pH = 7.4): 5.1492953
• Log P: 5.1492953
• 摩尔折射率: 113.7194 cm^3
• 极化性: 43.473248 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥5 mg/mL
• 外观: powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H11Cl3N2O4S

详细说明

Sigma Aldrich - SML0028

Biochem/physiol Actions
FR171113 was the first non-peptide antagonist of the Protease Activated Receptor-1 (PAR1), also termed thrombin receptor. FR171113 inhibits either thrombin or TRAP-6-induced platelet aggregation (IC50 = 290 and 150 nM, respectively). The compound does not affect the protease activity of thrombin or clotting time.