ethyl (4,5,6,7-tetrahydro-7-oxobenzothiazol-2-yl)carboxylate | 154404-91-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl (4,5,6,7-tetrahydro-7-oxobenzothiazol-2-yl)carboxylate
• 英文别名: 7-oxo-4,5,6,7-tetrahydro-benzothiazole-2-carboxylic acid ethyl ester；Ethyl 7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate；ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
• CAS: 154404-91-8
• 化学式: C₁₀H₁₁NO₃S
• 分子量: 225.268
• InChiKey: ZZMWDVVCXPSVTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  371.3±45.0 °C(Predicted)
• 密度：
  1.326±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  84.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N,N-二甲基甲酰胺 、 ethyl (4,5,6,7-tetrahydro-7-oxobenzothiazol-2-yl)carboxylate 以 异丁酰胺 为溶剂， 反应 1.0h， 生成 6-dimethylaminomethylene-7-oxo-4,5,6,7-tetrahydro-benzothiazole-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  Compositions useful as inhibitors of protein kinases

  摘要：

  本发明涉及作为蛋白激酶抑制剂有用的化合物。该发明还提供了制备这些化合物的方法，包括这些化合物的药用可接受组合物，以及在治疗各种疾病、症状或障碍中使用这些化合物和组合物的方法。

  公开号：

  US20050148603A1
• 作为产物：
  描述：

  dimethyl (1,2-epoxy-3-oxo-cyclohex-1-yl)phosphonate 在 碳酸氢钠 作用下， 以 乙醇 为溶剂， 反应 25.67h， 生成 ethyl (4,5,6,7-tetrahydro-7-oxobenzothiazol-2-yl)carboxylate
  参考文献：
  名称：

  A new heteroannulation method to 2-cyclohexenone, mediated by phosphonate auxiliaries. Synthesis of 4,5,6,7-tetrahydrobenzothiazole derivatives

  摘要：

  Dimethyl (1,2-epoxy-3-oxocyclohex-1-yl)phosphonate 7, easily available from 2-cyclohexen-1-one, affords the new (tetrahydrobenzothiazolyl)phosphonates 10 upon reaction with thiocarboxamides 8. This cyclocondensation proceeds with regioselective conjunction of the bis-nucleophile 8 to carbonyl group and adjacent oxirane carbon of the epoxide precursor. On treatment with alkali the 5,6-dihydro-7(4H)benzothiazolones 12 are obtained from compounds 10, or from the intermediately formed bicyclic dihydroxy derivatives 9. Reaction of the corresponding cyclopentylphosphonate 14 with thiobenzamide (8b) yields the cyclopentathiazole derivative 15 as a single isomer, the dihydro-thiazole moiety being now annulated regio- and cis-stereoselectively to both oxirane carbons of the epoxyphosphonate.

  DOI：

  10.1007/bf00817312

文献信息

• COMPOSITIONS USEFUL AS INHIBITORS OF PROTEIN KINASES
  申请人：Jimenez Juan-Miguel

  公开号：US20100280026A1

  公开（公告）日：2010-11-04

  The present invention relates to compounds useful as inhibitors of protein kinases. The invention also provides processes for preparing the compounds, pharmaceutically acceptable compositions comprising the compounds, and methods of using the compounds and compositions in the treatment of various disease, conditions, or disorders.

  本发明涉及作为蛋白激酶抑制剂有用的化合物。该发明还提供了制备这些化合物的方法，包括这些化合物的药学上可接受的组合物，以及使用这些化合物和组合物治疗各种疾病、状况或障碍的方法。
• US7700609B2
  申请人：——

  公开号：US7700609B2

  公开（公告）日：2010-04-20
• US8017619B2
  申请人：——

  公开号：US8017619B2

  公开（公告）日：2011-09-13
• US8288400B2
  申请人：——

  公开号：US8288400B2

  公开（公告）日：2012-10-16
• [EN] COMPOSITIONS USEFUL AS INHIBITORS OF PROTEIN KINASES<br/>[FR] COMPOSITIONS UTILES COMME INHIBITEURS DE PROTEINES KINASES
  申请人：VERTEX PHARMA

  公开号：WO2005037843A1

  公开（公告）日：2005-04-28

  The present invention relates to compounds useful as inhibitors of protein kinases. The invention also provides processes for preparing the compounds, pharmaceutically acceptable compositions comprising the compounds, and methods of using the compounds and compositions in the treatment of various disease, conditions, or disorders.