4-cyano-3-methyl-4-[5-piperidinooxazol-2-ylmethylene]rhodanine | 5269-67-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-cyano-3-methyl-4-[5-piperidinooxazol-2-ylmethylene]rhodanine
• 英文别名: 2-[(3-Methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(piperidin-1-yl)-1,3-oxazole-4-carbonitrile；2-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
• CAS: 5269-67-0
• 化学式: C₁₄H₁₄N₄O₂S₂
• mdl: MFCD03212365
• 分子量: 334.423
• InChiKey: AWYHUTUCGCGQRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  131
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3,3-dichloro-2-dichloroacetylaminoacrylonitrile 在 C.I.酸性橙108 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 49.0h， 生成 4-cyano-3-methyl-4-[5-piperidinooxazol-2-ylmethylene]rhodanine
  参考文献：
  名称：

  摘要：

  Polychlorinated enamidonitrile Cl2C=C(CN)NHCOCHCl2, readily reacts with primary aromatic amines, dialkylamines, piperidine, and morpholine. The reaction is accompanied by complete elimination of chlorine atoms as chloride ions with formation of 4-cyanooxazoles having the corresponding amine residue in position 5 of the ring and a CH=N or diaminomethyl moiety in position 2. The structure of 5-arylamino(dialkylamino)-4-cyano-2-formyloxazoles was confirmed by their acid hydrolysis, as well as by the condensation with phenylhydrazine, N-alkylrhodanines, and ethyl acetoacetate in the presence of urea.

  DOI：

  10.1023/a:1023385028068