[(E)-[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea | 5445-15-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(E)-[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
• CAS: 5445-15-8
• 化学式: C₁₀H₁₂N₆S₂
• 分子量: 280.377
• InChiKey: BPBGBZSSUXXWPS-FUJGBLOQSA-N

物化性质

• 熔点：
  247 °C (decomp)
• 沸点：
  501.2±60.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  165
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [(E)-[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea 、 alpha-溴-4-甲氧基苯乙酮 以86%的产率得到1-((E)-(2-(4-(4-methoxyphenyl)thiazol-2-yl)hydrazono)methyl)-3-((Z)-(2-(4-(4-methoxyphenyl)thiazol-2-yl)hydrazono)methyl)benzene
  参考文献：
  名称：

  Synthesis, in vitro evaluation and molecular docking studies of thiazole derivatives as new inhibitors of α-glucosidase

  摘要：

  A series of thiazole derivatives 1-21 were prepared, characterized by EI-MS and H-1 NMR and evaluated for alpha-glucosidase inhibitory potential. All twenty one derivatives showed good alpha-glucosidase inhibitory activity with IC50 value ranging between 18.23 +/- 0.03 and 424.41 +/- 0.94 mu M when compared with the standard acarbose (IC50, 38.25 +/- 0.12 mu M). Compound (8) (IC50, 18.23 +/- 0.03 mu M) and compound (7) (IC50 = 36.75 +/- 0.05 mu M) exhibited outstanding inhibitory potential much better than the standard acarbose (IC50, 38.25 +/- 0.12 mu M). All other analogs also showed good to moderate enzyme inhibition. Molecular docking studies were carried out in order to find the binding affinity of thiazole derivatives with enzyme. Studies showed these thiazole analogs as a new class of a-glucosidase inhibitors. (C) 2015 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2015.06.006
• 作为产物：
  描述：

  间苯二甲醛 、 氨基硫脲 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 [(E)-[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
  参考文献：
  名称：

  Synthesis, in vitro evaluation and molecular docking studies of thiazole derivatives as new inhibitors of α-glucosidase

  摘要：

  A series of thiazole derivatives 1-21 were prepared, characterized by EI-MS and H-1 NMR and evaluated for alpha-glucosidase inhibitory potential. All twenty one derivatives showed good alpha-glucosidase inhibitory activity with IC50 value ranging between 18.23 +/- 0.03 and 424.41 +/- 0.94 mu M when compared with the standard acarbose (IC50, 38.25 +/- 0.12 mu M). Compound (8) (IC50, 18.23 +/- 0.03 mu M) and compound (7) (IC50 = 36.75 +/- 0.05 mu M) exhibited outstanding inhibitory potential much better than the standard acarbose (IC50, 38.25 +/- 0.12 mu M). All other analogs also showed good to moderate enzyme inhibition. Molecular docking studies were carried out in order to find the binding affinity of thiazole derivatives with enzyme. Studies showed these thiazole analogs as a new class of a-glucosidase inhibitors. (C) 2015 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2015.06.006