ethyl 2-<[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl>acetate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 2-<[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl>acetate
• 英文别名: ethyl 2-((2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl)sulfanyl)acetate；ethyl 2-[[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetate
• 化学式: C₁₉H₁₇N₃O₄S
• 分子量: 383.428
• InChiKey: GCJQZCQNGYVNPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间硝基苯甲醛 、 溴乙酸乙酯 、 2-oxo-2-phenylthioacetamide 在 乙酸铵 、 sodium carbonate 作用下， 以 乙醇 为溶剂， 反应 7.0h， 以78%的产率得到ethyl 2-<[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl>acetate
  参考文献：
  名称：

  Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetate: synthesisviaa microwave-mediated combinatorial chemistry approach

  摘要：

  The orange title compound, C19H17N3O4S, can be synthesized either via microwave-mediated combinatorial chemistry strategies or conventional synthetic procedures. The phenyl and meta-nitrophenyl C-6 rings are essentially coplanar with the central imidazolyl ring, with interplanar angles of 0.87 (5) and 0.97 (4)degrees, respectively, resulting in optimum conjugation (SCH2 moiety included); lambda(max) = 281 nm in CH3CN. The principal intermolecular interactions are N-imid-H...O-nitro and N-imid-H...O==C [N...O = 3.058 (2) and 3.432 (3) Angstrom, and N-H...O = 128 and 153degrees, respectively]. The closest H...S distance is an intramolecular C-H...S contact, with H...S = 2.54 Angstrom and C-H...S = 136degrees.

  DOI：

  10.1107/s0108270101020571