| 1366098-97-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 1366098-97-6
• 化学式: C₁₆H₁₆Cl₂N₆S
• 分子量: 395.315
• InChiKey: ITYRWAWRMQPFLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.89
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  66.83
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  、 苯胺 在 碳酸氢钠 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 以73.38%的产率得到
  参考文献：
  名称：

  Design, synthesis and SAR exploration of hybrid 4-chlorophenylthiazolyl-s-triazine as potential antimicrobial agents

  摘要：

  Two novel series of hybrid class 4-chlorophenylthiazole-s-triazine were synthesized via nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine with distinguished alkenyl/alkyl/aryl/hetero alkyl-aryl amino and mercapto nucleophiles under nitrogen atmosphere. We identified that the spectrums of antibacterial activity of all tested compounds reveal promising and significant inhibition of gram-positive and gram-negative micro-organisms and the most active compounds, 31d and 32d, were found to be non-toxic in preliminary cytotoxicity assay. We also report that the Molinspiration and Osiris Property Explorer calculations have found a new lead 32d, which binds preferentially to the nuclear receptor to exhibit antibacterial potency.

  DOI：

  10.3109/14756366.2011.587418
• 作为产物：
  描述：

  2-氨基-4-(4-氯苯基)噻唑 、 4,6-二氯-N,N-二乙基-1,3,5-三嗪-2-胺 在 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.17h， 以82.59%的产率得到
  参考文献：
  名称：

  Design, synthesis and SAR exploration of hybrid 4-chlorophenylthiazolyl-s-triazine as potential antimicrobial agents

  摘要：

  Two novel series of hybrid class 4-chlorophenylthiazole-s-triazine were synthesized via nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine with distinguished alkenyl/alkyl/aryl/hetero alkyl-aryl amino and mercapto nucleophiles under nitrogen atmosphere. We identified that the spectrums of antibacterial activity of all tested compounds reveal promising and significant inhibition of gram-positive and gram-negative micro-organisms and the most active compounds, 31d and 32d, were found to be non-toxic in preliminary cytotoxicity assay. We also report that the Molinspiration and Osiris Property Explorer calculations have found a new lead 32d, which binds preferentially to the nuclear receptor to exhibit antibacterial potency.

  DOI：

  10.3109/14756366.2011.587418