6-(4-fluorophenyl)-4-imino-7-phenylpyrrolo[2,3-d][1,3]thiazin-2(1H,4H,7H)-thione | 1605289-01-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 6-(4-fluorophenyl)-4-imino-7-phenylpyrrolo[2,3-d][1,3]thiazin-2(1H,4H,7H)-thione
• CAS: 1605289-01-7
• 化学式: C₁₈H₁₂FN₃S₂
• 分子量: 353.444
• InChiKey: KKIHLMMHSLUONJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.04
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  44.57
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-(4-fluorophenyl)-4-imino-7-phenylpyrrolo[2,3-d][1,3]thiazin-2(1H,4H,7H)-thione 在 一水合肼 作用下， 反应 168.0h， 以78%的产率得到3-amino-6-(4-fluorophenyl)-4-imino-7-phenyl-1,3,4,7-tetrahydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione
  参考文献：
  名称：

  Design, synthesis and evaluation of novel diaryl pyrrolopyrimidine and pyrrolothiazine derivatives as inhibitors of tumor necrosis factor stimulated gene-14 (TSG-14) production

  摘要：

  A novel series of pyrrolothiazines 2-4 and pyrrolopyrimidines 5-7 have been synthesized. The structures of these compounds were established by spectroscopic and element microanalytical data. The newly synthesized compounds were evaluated as inhibitors of TSG-14. The most effective results were obtained by the S-sec-butyl derivatives 6e (80%) and the N-ethyl derivatives 4e (70%). (C) 2014 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2014.03.068
• 作为产物：
  描述：

  二硫化碳 、 2-amino-5-(4-fluoro-phenyl)-1-phenyl-1H-pyrrole-3-carbonitrile 在 吡啶 作用下， 反应 3.0h， 以78%的产率得到6-(4-fluorophenyl)-4-imino-7-phenylpyrrolo[2,3-d][1,3]thiazin-2(1H,4H,7H)-thione
  参考文献：
  名称：

  Design, synthesis and evaluation of novel diaryl pyrrolopyrimidine and pyrrolothiazine derivatives as inhibitors of tumor necrosis factor stimulated gene-14 (TSG-14) production

  摘要：

  A novel series of pyrrolothiazines 2-4 and pyrrolopyrimidines 5-7 have been synthesized. The structures of these compounds were established by spectroscopic and element microanalytical data. The newly synthesized compounds were evaluated as inhibitors of TSG-14. The most effective results were obtained by the S-sec-butyl derivatives 6e (80%) and the N-ethyl derivatives 4e (70%). (C) 2014 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2014.03.068