2-Carbethoxypyrimido<1,2-b>benzothiazol-4(H)-one | 88281-87-2

• 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: 2-Carbethoxypyrimido<1,2-b>benzothiazol-4(H)-one
• 英文别名: 2-Carbethoxypyrimido[1,2-b]benzothiazol-4(H)-one；Ethyl 4-oxopyrimido[2,1-b][1,3]benzothiazole-2-carboxylate
• CAS: 88281-87-2
• 化学式: C₁₃H₁₀N₂O₃S
• 分子量: 274.3
• InChiKey: IMSJCKOJUUYDEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  84.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  苯并噻唑-2-基叠氮化物 、 富马酸二乙酯 反应 3.0h， 以65%的产率得到2-Carbethoxypyrimido<1,2-b>benzothiazol-4(H)-one
  参考文献：
  名称：

  Dehuri, S. N.; Pradhan, P. C.; Nayak, A., Journal of the Indian Chemical Society, 1983, vol. 60, p. 475 - 478

  摘要：

  DOI：

文献信息

• Sahu, J. K.; Dehuri, S. N.; Naik, S., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 2, p. 117 - 120
  作者：Sahu, J. K.、Dehuri, S. N.、Naik, S.、Nayak, A.

  DOI：——

  日期：——
• Structure-affinity relationships of some alkoxycarbonyl-2H-or-4H-pyrimido [2,1-b]benzothiazol-2- or 4-one benzodiazepine receptor ligands
  作者：G Trapani、A Carotti、M Franco、A Latrofa、G Genchi、G Liso

  DOI：10.1016/0223-5234(93)90074-o

  日期：1993.1

  Synthesis and ability to displace [H-3]-diazepam binding from rat brain membranes of the 2-alkoxycarbonyl-4H-pyrimido[2,1-b]benzothiazol-4-ones 2a-h and 4-alkoxycarbonyl-2H-pyrimido[2,1-b]benzothiazol-2-ones 3a-n are described. It has been found that, among the prepared compounds, compound 2a is the most active. Structure-affinity relationships for compounds 2, 3 and the previously reported [16] 3-alkoxycarbonyl-4H-pyrimido[2,1-b]benzothiazol-4-ones 1 are discussed. Moreover, theoretical molecular descriptors have been derived for such benzodiazepine receptor (BZR) ligands both from quantum chemical calculations (AM1) and modeling of their molecular structures. An attempt to interpret the obtained results with reference to some BZR pharmacophore models is also reported.
• DEHURI, S. N.;PRADHAN, P. C.;NAYAK, A., J. INDIAN CHEM. SOC., 1983, 60, N 5, 475-478
  作者：DEHURI, S. N.、PRADHAN, P. C.、NAYAK, A.

  DOI：——

  日期：——
• SAHU, J. K. MISS;DEHURI, S. N.;NAIK, S.;NAYAK, A., INDIAN J. CHEM., 1984, 23, N 2, 117-120
  作者：SAHU, J. K. MISS、DEHURI, S. N.、NAIK, S.、NAYAK, A.

  DOI：——

  日期：——
• Dehuri, S. N.; Pradhan, P. C.; Nayak, A., Journal of the Indian Chemical Society, 1983, vol. 60, p. 475 - 478
  作者：Dehuri, S. N.、Pradhan, P. C.、Nayak, A.

  DOI：——

  日期：——