(Z)-N-(7-(p-tolyl)-4H-pyrazolo[5,1-d][1,2,3,5]thiatriazin-4-ylidene)benzamide | 1448041-58-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (Z)-N-(7-(p-tolyl)-4H-pyrazolo[5,1-d][1,2,3,5]thiatriazin-4-ylidene)benzamide
• CAS: 1448041-58-4
• 化学式: C₁₈H₁₃N₅OS
• 分子量: 347.4
• InChiKey: GWTMHNQQSRJGKN-HNENSFHCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  72.51
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  5-氨基-3-(4-甲基苯基)吡唑 在 盐酸 、 sodium nitrite 作用下， 以 乙酸乙酯 为溶剂， 生成 (Z)-N-(7-(p-tolyl)-4H-pyrazolo[5,1-d][1,2,3,5]thiatriazin-4-ylidene)benzamide
  参考文献：
  名称：

  Synthesis and structure of new imidazo- and pyrazolo[5,1-d][1,2,3,5]thiatriazines based on the reaction of diazoazoles with acyl isothiocyanates controlled by S⋯O interaction

  摘要：

  5-Diazoimidazoles and 5-diazopyrazoles have been shown to react with acyl isothiocyanates yielding the imidazo- and pyrazolo[5,1-d][1,2,3,5]thiatriazines stabilized by a nonbonded S center dot center dot center dot O interaction. In contrast to acyl isothiocyanates, alkyl-, aryl-, and arylsulfonyl isothiocyanates do not react with 5-diazoazoles. The nature and the strength of stabilizing intramolecular interaction between non-bonded S and O atoms have been studied by X-ray analysis for mono crystals and DFT calculations for selected azolo[5,1-d] [1,2,3,5]thiatriazines. The interaction was described in terms of Weinhold covalence ratio factors, NBO, and AIM schemes. The reaction discovered was used to develop an efficient approach toward the new 8-substituted 4-ethoxycarbonylimino-4-benzoyl- and 4-(3,4,5,6-tetrafluorobenzoy)iminoimidazo(pyrazolo)[5,1-d][1,2,3,5]thiatriazines. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.06.062