Diethyl-N-(4,6-Dichlor-2-benzothiazolyl)-aminomethylen-malonat | 21418-30-4

• 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: Diethyl-N-(4,6-Dichlor-2-benzothiazolyl)-aminomethylen-malonat
• CAS: 21418-30-4
• 化学式: C₁₅H₁₄Cl₂N₂O₄S
• 分子量: 389.259
• InChiKey: ZOMQEXPNFMBKPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.03
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  77.52
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  Diethyl-N-(4,6-Dichlor-2-benzothiazolyl)-aminomethylen-malonat 反应 0.5h， 以30%的产率得到Ethyl 6,8-dichloro-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
  参考文献：
  名称：

  Synthesis and benzodiazepine receptor binding of some 4H-pyrimido[2,1-b]benzothiazol-4-ones

  摘要：

  Synthesis and ability to displace [H-3]diazepam binding from rat brain membranes of the 3-(alkoxycarbonyl)-4H-pyrimido[2,1-b]benzothiazol-4-ones 3a-p and related compounds 10-12 are described. It has been found that some compounds bind to the benzodiazepine receptor (BZR) with potency greater than chlordiazepoxide. From a structure-affinity point of view the substitution at 6-position of pyrimido[2,1-b]benzothiazole nucleus was found conductive to higher affinity. In vitro data (GABA ratio) lend support to the fact that the most active compounds 3j, l might possess agonist properties at BZR.

  DOI：

  10.1016/0223-5234(92)90058-9
• 作为产物：
  描述：

  2,4-二氯苯胺 在 溴 作用下， 以 溶剂黄146 、 甲苯 为溶剂， 反应 63.0h， 生成 Diethyl-N-(4,6-Dichlor-2-benzothiazolyl)-aminomethylen-malonat
  参考文献：
  名称：

  Synthesis and benzodiazepine receptor binding of some 4H-pyrimido[2,1-b]benzothiazol-4-ones

  摘要：

  Synthesis and ability to displace [H-3]diazepam binding from rat brain membranes of the 3-(alkoxycarbonyl)-4H-pyrimido[2,1-b]benzothiazol-4-ones 3a-p and related compounds 10-12 are described. It has been found that some compounds bind to the benzodiazepine receptor (BZR) with potency greater than chlordiazepoxide. From a structure-affinity point of view the substitution at 6-position of pyrimido[2,1-b]benzothiazole nucleus was found conductive to higher affinity. In vitro data (GABA ratio) lend support to the fact that the most active compounds 3j, l might possess agonist properties at BZR.

  DOI：

  10.1016/0223-5234(92)90058-9