N'-4-[(E/Z)-1-(5-nitro-2-furyl)methylidene]-1-(4-phenyl-1,1-dioxo-1,4-dihydro1,2,4-benzothiadazin-3-yl)-4-piperdin carbohydrazide | 1253445-11-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: N'-4-[(E/Z)-1-(5-nitro-2-furyl)methylidene]-1-(4-phenyl-1,1-dioxo-1,4-dihydro1,2,4-benzothiadazin-3-yl)-4-piperdin carbohydrazide
• 英文别名: 1-(1,1-dioxo-4-phenyl-1λ6,2,4-benzothiadiazin-3-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]piperidine-4-carboxamide
• CAS: 1253445-11-2
• 化学式: C₂₄H₂₂N₆O₆S
• 分子量: 522.541
• InChiKey: DDCIFMDMSVKEAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.25
• 重原子数：
  37.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  150.72
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  5-硝基糠醛 、 1-(1,1-Dioxo-4-phenyl-1lambda6,2,4-benzothiadiazin-3-yl)piperidine-4-carbohydrazide 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以365 mg的产率得到N'-4-[(E/Z)-1-(5-nitro-2-furyl)methylidene]-1-(4-phenyl-1,1-dioxo-1,4-dihydro1,2,4-benzothiadazin-3-yl)-4-piperdin carbohydrazide
  参考文献：
  名称：

  Anti-tubercular agents. Part 5: Synthesis and biological evaluation of benzothiadiazine 1,1-dioxide based congeners

  摘要：

  In an effort to discover new and effective chemotherapeutic agents from this laboratory for the treatment of tuberculosis, here in we describe the synthesis and biological evaluation of a series of novel benzo-thiadiazine 1,1-dioxide (BTD) based congeners by using rifampicin, streptomycin; ciprofloxacin and amphotericin as positive controls. Further, to understand structural requirements for exploring the structure activity relationship of BTDs, cytotoxicity and in vivo study of recently reported potent molecule 4 (MIC = 1 mu g/mL) is also discussed (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.07.015