4-(2-(5-(6-bromobenzo[d][1,3]dioxol-5-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)benzonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 4-(2-(5-(6-bromobenzo[d][1,3]dioxol-5-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)benzonitrile
• 英文别名: 4-[2-[3-(6-Bromo-1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile；4-[2-[3-(6-bromo-1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile
• 化学式: C₂₄H₁₅BrN₄O₂S₂
• 分子量: 535.445
• InChiKey: PDFMIXMEUJQNIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  127
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-(6-bromobenzo[d][1,3]dioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 4-(2-(5-(6-bromobenzo[d][1,3]dioxol-5-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)benzonitrile
  参考文献：
  名称：

  Thiophene and benzodioxole appended thiazolyl-pyrazoline compounds: Microwave assisted synthesis, antimicrobial and molecular docking studies

  摘要：

  A novel series of thiophene and benzodioxole appended thiazolyl-pyrazoline derivatives have been designed, synthesized and evaluated against different bacteria and fungi. The antimicrobial activity of the synthesized compounds were screened using MIC method and were proved synthesized compounds 7o, 7r and 7t to show good antimicrobial activity against bacteria and fungi. In silico molecular docking studies revealed that all the synthesized molecules showed good binding energy toward the target receptor DNA topoisomerase IV, ranging from -10.42 to -11.66 kcal/mol. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.05.033

文献信息

• Thiophene and benzodioxole appended thiazolyl-pyrazoline compounds: Microwave assisted synthesis, antimicrobial and molecular docking studies
  作者：S. Shahavar Sulthana、S. Arul Antony、C. Balachandran、S. Syed Shafi

  DOI：10.1016/j.bmcl.2015.05.033

  日期：2015.7

  A novel series of thiophene and benzodioxole appended thiazolyl-pyrazoline derivatives have been designed, synthesized and evaluated against different bacteria and fungi. The antimicrobial activity of the synthesized compounds were screened using MIC method and were proved synthesized compounds 7o, 7r and 7t to show good antimicrobial activity against bacteria and fungi. In silico molecular docking studies revealed that all the synthesized molecules showed good binding energy toward the target receptor DNA topoisomerase IV, ranging from -10.42 to -11.66 kcal/mol. (C) 2015 Elsevier Ltd. All rights reserved.