3-[2-(2-chlorophenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-4-yl]chromen-2-one | 911237-75-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 3-[2-(2-chlorophenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-4-yl]chromen-2-one
• CAS: 911237-75-7
• 化学式: C₂₄H₁₈ClNO₂S
• 分子量: 419.931
• InChiKey: YMDRPFDJBMFFLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.84
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  42.24
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-[2-(2-chlorophenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-4-yl]chromen-2-one 、 乙酸酐 以90%的产率得到3-[5-acetyl-2-(2-chlorophenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-4-yl]chromen-2-one
  参考文献：
  名称：

  A Facile One Pot Synthesis of 2-Aryl-4-[2H-2-oxo-[1]benzopyran-3-yl] 2,3-dihydro and 2,5-Dihydro-1,5-benzothiazepines

  摘要：

  3-acetyl coumarins on condensation with various aromatic aldehydes in the presence of piperidine gave corresponding chalcones in a solid state under solvent free conditions. These chalcones are isolated and characterized. The in-situ-formed chalcones (1) are also converted into corresponding 2-aryl-4-[2H-2oxo[1]benzopyran-3-yl]-2,3-dihydro (3) and 2,5-dihydro-1,5-benzothiazepines (4) in one step by interacting with orthoamino thiophenol. Both the 2,3-dihydro (3) and 2,5-dihydrobenzothiazepines ( 4) have been converted into same tetrahydrobenzothiazepine (5). Finally, the tetrahydrobenzo thiazepine (5) is converted into its acetyl derivative (11). The structures of the title compounds have been confirmed on the basis of their microanalytical, IR, H-1 NMR, and mass spectral data.

  DOI：

  10.1080/104265091001326
• 作为产物：
  描述：

  3-[2-(2-Chloro-phenyl)-2,3-dihydro-benzo[b][1,4]thiazepin-4-yl]-chromen-2-one 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以75%的产率得到3-[2-(2-chlorophenyl)-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-4-yl]chromen-2-one
  参考文献：
  名称：

  A Facile One Pot Synthesis of 2-Aryl-4-[2H-2-oxo-[1]benzopyran-3-yl] 2,3-dihydro and 2,5-Dihydro-1,5-benzothiazepines

  摘要：

  3-acetyl coumarins on condensation with various aromatic aldehydes in the presence of piperidine gave corresponding chalcones in a solid state under solvent free conditions. These chalcones are isolated and characterized. The in-situ-formed chalcones (1) are also converted into corresponding 2-aryl-4-[2H-2oxo[1]benzopyran-3-yl]-2,3-dihydro (3) and 2,5-dihydro-1,5-benzothiazepines (4) in one step by interacting with orthoamino thiophenol. Both the 2,3-dihydro (3) and 2,5-dihydrobenzothiazepines ( 4) have been converted into same tetrahydrobenzothiazepine (5). Finally, the tetrahydrobenzo thiazepine (5) is converted into its acetyl derivative (11). The structures of the title compounds have been confirmed on the basis of their microanalytical, IR, H-1 NMR, and mass spectral data.

  DOI：

  10.1080/104265091001326