N-((5-((6-methylbenzofuran-3-yl)methyl)-1,3,4-thiadiazol-2-yl)carbamothioyl)-4-nitrobenzamide | 1251950-13-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: N-((5-((6-methylbenzofuran-3-yl)methyl)-1,3,4-thiadiazol-2-yl)carbamothioyl)-4-nitrobenzamide
• CAS: 1251950-13-6
• 化学式: C₂₀H₁₅N₅O₄S₂
• 分子量: 453.502
• InChiKey: BFNUFKLFILDKLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.22
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  123.19
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2-(6-甲基-1-苯并呋喃-3-基)乙酸 在 三氯氧磷 作用下， 以 苯 为溶剂， 反应 0.5h， 生成 N-((5-((6-methylbenzofuran-3-yl)methyl)-1,3,4-thiadiazol-2-yl)carbamothioyl)-4-nitrobenzamide
  参考文献：
  名称：

  A novel series of 2,5-disubstituted 1,3,4-thiadiazoles as potential anticonvulsant agent

  摘要：

  In pursuit for better antiepileptic drug and the importance of semicarbazones and 2,5-disubstituted 1,3,4-thiadiazoles as anticonvulsant pharmacophore, a series of novel N-({5-[(6-methyl-1-benzofuran-3-yl)methyl]-1,3,4-thiadiazol-2-yl}carbamothioyl)-2/3/4-substitutedbenzamide were designed, synthesized and evaluated for their anticonvulsant activity. The findings of the present studies confirmed that the pharmacophore model with four binding sites is crucial for anticonvulsant activity. Structure activity relationships among synthesized compounds were also established. (C) 2010 Harish Rajak. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2010.04.012