N-((4-methoxy-6-(methylthio)pyrimidin-2-yl)carbamothioyl)-5-methyl-3-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide | 1374830-76-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-((4-methoxy-6-(methylthio)pyrimidin-2-yl)carbamothioyl)-5-methyl-3-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
• CAS: 1374830-76-8
• 化学式: C₁₉H₁₆F₃N₅O₃S₂
• 分子量: 483.495
• InChiKey: CLIQKZYQNRJNEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.32
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  102.17
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-((4-methoxy-6-(methylthio)pyrimidin-2-yl)carbamothioyl)-5-methyl-3-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide 在 溴 作用下， 以 氯仿 为溶剂， 反应 1.5h， 以68%的产率得到N-(7-methoxy-5-(methylthio)-2H-[1,2,4]thiadiazolo[2,3-a]pyrimidin-2-ylidene)-5-methyl-3-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
  参考文献：
  名称：

  Ultrasound-assisted synthesis and preliminary bioactivity of novel 2H-1,2,4-thiadiazolo[2,3-a]pyrimidine derivatives containing fluorine

  摘要：

  Eight novel 5,7-disubstituted-2-{5-methyl-3-(4-trifluoromethylphenyl)isoxazol-4-ylcarbonylimin} -2H-1,2,4-thiadiazolo[2,3-a]pyrimidines were synthesized by multi-step reactions in yields 68-85%. Reactions were carried out either by ultrasound irradiation or conventional method, and found it was faster and more efficient under ultrasonic irradiation. Preliminary herbicidal activities against Echinochloa crus-galli, Digitaria sanguinalis and Chenopodium serotinum were also evaluated by flat-utensil method, and the results indicated that the target compounds exhibited significant activities, some were even higher than the control herbicide. (C) 2012 Lin Jiang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.03.005
• 作为产物：
  描述：

  5-methyl-3-(4-trifluoromethylphenyl)isoxazole-4-formic acid 在 氯化亚砜 、 四丁基溴化铵 作用下， 以 PEG-400 、 乙腈 为溶剂， 反应 9.0h， 生成 N-((4-methoxy-6-(methylthio)pyrimidin-2-yl)carbamothioyl)-5-methyl-3-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
  参考文献：
  名称：

  Ultrasound-assisted synthesis and preliminary bioactivity of novel 2H-1,2,4-thiadiazolo[2,3-a]pyrimidine derivatives containing fluorine

  摘要：

  Eight novel 5,7-disubstituted-2-{5-methyl-3-(4-trifluoromethylphenyl)isoxazol-4-ylcarbonylimin} -2H-1,2,4-thiadiazolo[2,3-a]pyrimidines were synthesized by multi-step reactions in yields 68-85%. Reactions were carried out either by ultrasound irradiation or conventional method, and found it was faster and more efficient under ultrasonic irradiation. Preliminary herbicidal activities against Echinochloa crus-galli, Digitaria sanguinalis and Chenopodium serotinum were also evaluated by flat-utensil method, and the results indicated that the target compounds exhibited significant activities, some were even higher than the control herbicide. (C) 2012 Lin Jiang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.03.005