1-(4-{[2-thioxo-5-(2,4,5-trichloro-phenoxymethyl)-[1,3,4]oxadiazol-3-ylmethyl]-amino}-phenyl)-ethanone | 54919-13-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-{[2-thioxo-5-(2,4,5-trichloro-phenoxymethyl)-[1,3,4]oxadiazol-3-ylmethyl]-amino}-phenyl)-ethanone
• 英文别名: 1-[4-[[2-sulfanylidene-5-[(2,4,5-trichlorophenoxy)methyl]-1,3,4-oxadiazol-3-yl]methylamino]phenyl]ethanone
• CAS: 54919-13-0
• 化学式: C₁₈H₁₄Cl₃N₃O₃S
• 分子量: 458.752
• InChiKey: XMBCANZBFRIYPN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.02
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  69.29
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  1,3,4-Oxadiazole-2(3H)-thione, 5-[(2,4,5-trichlorophenoxy)methyl]- 以70%的产率得到
  参考文献：
  名称：

  PANDEY H. N.; MISHRA L.; RAM V. J., J. INDIAN CHEM. SOC. , 1977, 54, NO 4, 399-400

  摘要：

  DOI：

文献信息

• Synthesis of 5-membered heterocycles and related compounds.
  作者：VISHNUJI RAM、HRIDVANAND PANDEY

  DOI：10.1248/cpb.22.2778

  日期：——

  Some 1-(2, 4-dichlorophenoxy and 2, 4, 5-trichlorophenoxy) acetyl-4-arylthiosemicarbazides were prepared from corresponding chlorophenoxyacetohydrazide. The resulting thiosemicarbazides were cyclised into 1, 3, 4-thiadiazoles and 5-mercapto-1, 2, 4-triazoles under different reaction conditions. The mercapto compounds were converted into sulphides and sulphones. N'-arylidene (2, 4-dichlorophenoxy) acetohydrazides and 5-substituted-1, 3, 4-oxadiazole-2-thiones were also prepared from (2, 4-dichlorophenoxy and 2, 4, 5-trichlorophenoxy) acetohydrazides separately and were subjected to Mannich reaction. Some of these compounds were evaluated as fungicides against Aspergillus niger.

  以相应的氯苯氧乙酰肼为原料，制备了一些 1-（2，4-二氯苯氧基和 2，4，5-三氯苯氧基）乙酰基-4-芳基硫代氨基甲酰肼。在不同的反应条件下，生成的硫代氨基甲酰肼被环化成 1，3，4-噻二唑和 5-巯基-1，2，4-三唑。巯基化合物被转化为硫化物和砜。此外，还分别从（2，4-二氯苯氧基和 2，4，5-三氯苯氧基）乙酰肼制备了 N'-芳基（2，4-二氯苯氧基）乙酰肼和 5-取代的-1，3，4-噁二唑-2-硫酮，并进行了曼尼希反应。其中一些化合物被评估为针对黑曲霉的杀真菌剂。
• Pandey,H.N. et al., Journal of the Indian Chemical Society, 1977, vol. 54, p. 399 - 400
  作者：Pandey,H.N. et al.

  DOI：——

  日期：——
• RAM V. J.; PANDEY H. N., CHEM. AND PHARM. BULL. <CPBT-AL>, 1974, 22, NO 12, 2278-2283
  作者：RAM V. J.、 PANDEY H. N.

  DOI：——

  日期：——