2-(2-oxo-2-phenylethyl)-3,4-dihydro-1,3,4-benzothiadiazepin-5(2H)-one | 1187371-88-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-oxo-2-phenylethyl)-3,4-dihydro-1,3,4-benzothiadiazepin-5(2H)-one
• 英文别名: 2-phenacyl-3,4-dihydro-2H-1,3,4-benzothiadiazepin-5-one
• CAS: 1187371-88-5
• 化学式: C₁₆H₁₄N₂O₂S
• 分子量: 298.365
• InChiKey: MNJOHDMTLPINKV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  83.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-sulfanylbenzohydrazide 、 3-氧代-3-苯基丙醛 以 乙醇 、 水 为溶剂， 以32%的产率得到2-(2-oxo-2-phenylethyl)-3,4-dihydro-1,3,4-benzothiadiazepin-5(2H)-one
  参考文献：
  名称：

  Heterocycles from aroylacetic aldehydes and SH-containing hydrazides

  摘要：

  Condensation products of aroylacetic aldehydes with hydrazides of thioglycolic, 3-mercaptopropionic and 2-mercaptobenzoic acids exist in cyclic 1,3,4-thiadiazine, 1,3,4-thiadiazepine, or 1,3,4-benzothiadiazepine forms arising at the intramolecular addition of the mercapto group to the C=N bond of the initially formed hydrazone tautomer. The appearance of an alternative 5-hydroxy-2-pyrazoline form is favored by introduction of a strong electron-acceptor substituent into the aromatic ring of the 1,3-ketoaldehyde or by going over to benzoylacetone derivatives. In solutions the derivatives of aroylacetic aldehydes and of benzoylacetone show no tendency to tautomeric transition into linear hydrazine or enhydrazine forms.

  DOI：

  10.1134/s1070428009020225