1-ethyl-2-{[3-ethyl-5-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride

• ChemBase编号: 154956
• 分子式: C21H22ClN3OS2
• 平均质量: 432.00188
• 单一同位素质量: 431.08928202
• SMILES: CCn1/c(=C/c2cccc[n+]2CC)/s/c(=c/2\n(c3ccccc3s2)C)/c1=O.[Cl-]
• Canonical SMILES: CCn1/c(=C/c2cccc[n+]2CC)/s/c(=c\2/sc3c(n2C)cccc3)/c1=O.[Cl-]
• InChI: InChI=1S/C21H22N3OS2.ClH/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21;/h6-14H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: VSKYOTRJSLYFHX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[3-ethyl-5-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride
• IUPAC传统名: 1-ethyl-2-{[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride
• 别名: 1-Ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-pyridinium chloride; FJ-776; MKT-077

登记号

• CAS号: 147366-41-4
• PubChem SID: 162249094
• PubChem CID: 6444403

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27267998
• LogD (pH = 7.4): 0.27267998
• Log P: 0.27267998
• 摩尔折射率: 137.7027 cm^3
• 极化性: 44.239872 Å^3
• 极化表面积: 27.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥15 mg/mL
• 外观: orange to red powder

安全信息

• RTECS编号: UU4023332
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 线性分子式: C21H22N3OS2Cl

详细说明

Sigma Aldrich - M5449

Biochem/physiol Actions
MKT-077 is an inhibitor of mitochondrial hsp70 family member, mortalin (mot-2)n; causes selective death of cancer cells.