methyl 2-(3-pentyl-2H-1,3-benzothiazol-2-yl)acetate | 1174925-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: methyl 2-(3-pentyl-2H-1,3-benzothiazol-2-yl)acetate
• CAS: 1174925-76-8
• 化学式: C₁₅H₂₁NO₂S
• 分子量: 279.403
• InChiKey: QLAMSXOKDHFUJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  54.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 2-(3-pentyl-2H-1,3-benzothiazol-2-yl)acetate 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以77%的产率得到
  参考文献：
  名称：

  The facile synthesis of benzothiazolylideneacetates and 1,4-benzothiazines through a highly controllable oxidation of benzothiazolylacetates

  摘要：

  The synthesis of benzothiazolylideneacetates and 1,4-benzothiazine was found to be highly controllable via simple exchange of corresponding oxidants. It turned out that the treatment of benzothiazolylacetates with m-CPBA gave 1,4-benzothiazines via oxidative ring expansion process, and with DDQ gave benzothiazolylideneacetates via dehydrogenation, in good yield, respectively. The structures of both skeletons were confirmed by their X-ray diffractions. A previously reported method for the synthesis of benzothiazolylideneacetates was thus proved to be incorrect. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.05.083