10-(4-chlorophenyl)-3H-[1,4]thiazepino[6,5-e]indazol-7(6H,8H,10H)-one | 1356003-85-4

• 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: 10-(4-chlorophenyl)-3H-[1,4]thiazepino[6,5-e]indazol-7(6H,8H,10H)-one
• 英文别名: 10-(4-chlorophenyl)-6,10-dihydro-3H-pyrazolo[4,3-g][4,1]benzothiazepin-7-one
• CAS: 1356003-85-4
• 化学式: C₁₆H₁₂ClN₃OS
• 分子量: 329.81
• InChiKey: GQCQSCHRTJGEPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  83.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-氨基吲唑 、 4-氯苯甲醛 、 巯基乙酸 反应 0.17h， 以89%的产率得到10-(4-chlorophenyl)-3H-[1,4]thiazepino[6,5-e]indazol-7(6H,8H,10H)-one
  参考文献：
  名称：

  Design and diversity-oriented synthesis of novel 1,4-thiazepan-3-ones fused with bioactive heterocyclic skeletons and evaluation of their antioxidant and cytotoxic activities

  摘要：

  This study has achieved the design and diversity-oriented synthesis of novel 1,4-thiazepine derivatives embedded with carbazole, pyrazole or isoxazole motif via microwave-assisted multicomponent reactions under solvent-free condition, thus providing a green and facile access to 1,4-thiazepine derivatives with prominent features of high structural diversity, short reaction time, high yields and environmental friendliness. More importantly, these novel compounds have been subjected to the test of in vitro antioxidant and cytotoxic activities, resulting in the finding that these 1,4-thiazepine derivatives not only have significant antioxidant activity, but also exhibit remarkably selective cytotoxicity to carcinoma cell line HCT 116. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.081

文献信息

• Design and diversity-oriented synthesis of novel 1,4-thiazepan-3-ones fused with bioactive heterocyclic skeletons and evaluation of their antioxidant and cytotoxic activities
  作者：Feng Shi、Xiao-Ning Zeng、Xu-Dong Cao、Shu Zhang、Bo Jiang、Wei-Fa Zheng、Shu-Jiang Tu

  DOI：10.1016/j.bmcl.2011.09.081

  日期：2012.1

  This study has achieved the design and diversity-oriented synthesis of novel 1,4-thiazepine derivatives embedded with carbazole, pyrazole or isoxazole motif via microwave-assisted multicomponent reactions under solvent-free condition, thus providing a green and facile access to 1,4-thiazepine derivatives with prominent features of high structural diversity, short reaction time, high yields and environmental friendliness. More importantly, these novel compounds have been subjected to the test of in vitro antioxidant and cytotoxic activities, resulting in the finding that these 1,4-thiazepine derivatives not only have significant antioxidant activity, but also exhibit remarkably selective cytotoxicity to carcinoma cell line HCT 116. (C) 2011 Elsevier Ltd. All rights reserved.