ethyl 2-[2-(allylamino)thiazol-4-yl]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-(allylamino)thiazol-4-yl]acetate
• 英文别名: Ethyl [2-(prop-2-en-1-ylamino)-1,3-thiazol-4-yl]acetate；ethyl 2-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]acetate
• 化学式: C₁₀H₁₄N₂O₂S
• mdl: MFCD02187588
• 分子量: 226.299
• InChiKey: HHSLGYAHOAGJCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  79.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  烯丙基硫脲 、 4-氯乙酰乙酸乙酯 在 对甲苯磺酸 、 硫酸 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 25.0h， 以60%的产率得到ethyl 2-[2-(allylamino)thiazol-4-yl]acetate
  参考文献：
  名称：

  2-Allylaminothiazole and 2-allylaminodihydrothiazole derivatives: synthesis, characterization, and evaluation of bioactivity

  摘要：

  Some reactions of selected chlorooxoesters and haloesters with a 1-allylthiourea under various conditions have been performed. The reactions have been performed in methanol in alkaline and neutral environment. Condensation of 1-allylthiourea with chlorooxoesters has been further led via acetal as intermediate compound. As a result, the compounds containing thiazole and a 4,5-dihydrothiazole ring with a good yield have been obtained. The structures of the compounds were verified by H-1 NMR, C-13 NMR as well as X-ray diffraction analysis. Due to the potential biological activity of the synthesized compounds, the parameters of their bioavailability have been determined, and the probability of pharmacological action has been defined. All of the obtained compounds fulfilled the rule of five, which indicate their good absorption after oral intake. The probability of pharmacological action and potential targets calculated for the obtained compounds show that they can be potential drugs.

  DOI：

  10.1007/s00706-015-1539-z