7-chloro-5-(4-fluorophenyl)-3-phenyl-thiazolo[4,5-d]pyrimidin-2-one | 1402974-49-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 7-chloro-5-(4-fluorophenyl)-3-phenyl-thiazolo[4,5-d]pyrimidin-2-one
• 英文别名: 7-Chloro-5-(4-fluorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one；7-chloro-5-(4-fluorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• CAS: 1402974-49-5
• 化学式: C₁₇H₉ClFN₃OS
• 分子量: 357.795
• InChiKey: AKUBPUPOCONFNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-amino-3-phenyl-2,3-dihydro-2-thioxothiazole-5-carboximide 在 硫酸二乙酯 、 五氯化磷 、 lithium hydroxide 、 三氯氧磷 作用下， 以 乙腈 为溶剂， 反应 1.0h， 生成 7-chloro-5-(4-fluorophenyl)-3-phenyl-thiazolo[4,5-d]pyrimidin-2-one
  参考文献：
  名称：

  Synthesis and anticancer evaluation of novel 3,5-diaryl-thiazolo[4,5-d]pyrimidin-2-one derivatives

  摘要：

  The 2-oxo analogs of thiazolo[4,5-d]pyrimidine-2-thiones were prepared to study their cytotoxic activity. Five of the newly synthesized compounds were selected by the National Cancer Institute (Bethesda, MD, USA) for a primary in vitro antitumor assay. 7-Chloro-3,5-diphenyl-thiazolo[4,5-d]pyrimidin-2-one (5a) proved to be the most active one among the screened derivatives and was further evaluated in the full panel of 60 cell lines at five different concentrations. The structures of compounds were determined by IR, H-1-NMR, C-13-NMR, X-ray, and elemental analysis.

  DOI：

  10.1007/s00044-012-0231-7

文献信息

• Synthesis and anticancer evaluation of novel 3,5-diaryl-thiazolo[4,5-d]pyrimidin-2-one derivatives
  作者：Lilianna Becan、Edwin Wagner

  DOI：10.1007/s00044-012-0231-7

  日期：2013.5

  The 2-oxo analogs of thiazolo[4,5-d]pyrimidine-2-thiones were prepared to study their cytotoxic activity. Five of the newly synthesized compounds were selected by the National Cancer Institute (Bethesda, MD, USA) for a primary in vitro antitumor assay. 7-Chloro-3,5-diphenyl-thiazolo[4,5-d]pyrimidin-2-one (5a) proved to be the most active one among the screened derivatives and was further evaluated in the full panel of 60 cell lines at five different concentrations. The structures of compounds were determined by IR, H-1-NMR, C-13-NMR, X-ray, and elemental analysis.