7-chloro-3,4-dihydro-8-methyl-N-(methoxycarbonyl)methyl-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 7-chloro-3,4-dihydro-8-methyl-N-(methoxycarbonyl)methyl-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxide
• 英文别名: Methyl 2-(7-chloro-8-methyl-1,1,3-trioxo-1lambda6,5,2-benzodithiazepin-2-yl)acetate；methyl 2-(7-chloro-8-methyl-1,1,3-trioxo-1λ6,5,2-benzodithiazepin-2-yl)acetate
• 化学式: C₁₂H₁₂ClNO₅S₂
• 分子量: 349.816
• InChiKey: WNQWODYHXRKAAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  氯乙酸甲酯 、 sodium salt of 7-chloro-3,4-dihydro-8-methyl-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxide 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 20.0h， 以55%的产率得到7-chloro-3,4-dihydro-8-methyl-N-(methoxycarbonyl)methyl-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxide
  参考文献：
  名称：

  A Facile Synthesis and Chemical Properties of 3,4-Dihydro-2H-1,5,2-benzo[f]dithiazepin-3-ones with Potential Anticancer Activity

  摘要：

  The syntheses of 3,4-dihydro-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxides (8-11, 14, 17-20) and corresponding 1,1,5,5-tetraoxides (12, 13) are described. Reactivity of these compounds in their alcoholysis, alkaline hydrolysis and alkylation is also reported, Evaluation performed at the US National Cancer Institute (Bethesda) revealed the in vitro antitumor activity of 7-chloro-3,4-dihydro-8-methyl-4-phenyl-2H- 1,5,2-benzo[f]dithiazepin-3-one 1, 1-dioxide ( II)

  DOI：

  10.3987/com-00-9104

文献信息

• A Facile Synthesis and Chemical Properties of 3,4-Dihydro-2H-1,5,2-benzo[f]dithiazepin-3-ones with Potential Anticancer Activity
  作者：Elzbieta Pomarnacka、Anita Kornicka、Franciszek Saczewski

  DOI：10.3987/com-00-9104

  日期：——

  The syntheses of 3,4-dihydro-2H-1,5,2-benzo[f]dithiazepin-3-one 1,1-dioxides (8-11, 14, 17-20) and corresponding 1,1,5,5-tetraoxides (12, 13) are described. Reactivity of these compounds in their alcoholysis, alkaline hydrolysis and alkylation is also reported, Evaluation performed at the US National Cancer Institute (Bethesda) revealed the in vitro antitumor activity of 7-chloro-3,4-dihydro-8-methyl-4-phenyl-2H- 1,5,2-benzo[f]dithiazepin-3-one 1, 1-dioxide ( II)