2-amino-6-(benzothiazol-2-ylsulfanyl)-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile | 1257314-51-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: 2-amino-6-(benzothiazol-2-ylsulfanyl)-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
• 英文别名: 2-amino-6-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
• CAS: 1257314-51-4
• 化学式: C₂₄H₁₇N₃O₂S₂
• 分子量: 443.55
• InChiKey: ZRNGBYWUHGOBPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  135
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2--benzothiazol 、 4-甲氧基苯甲醛 、 丙二腈 在 potassium carbonate 作用下， 以 水 为溶剂， 生成 2-amino-6-(benzothiazol-2-ylsulfanyl)-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
  参考文献：
  名称：

  Aqua mediated synthesis of 2-amino-6-benzothiazol-2-ylsulfanyl-chromenes and its in vitro study, explanation of the structure–activity relationships (SARs) as antibacterial agent

  摘要：

  Multi-component reaction (MCR) involves coupling of p-bromophenol with 2-Benzothiazolethiol, malononitrile and substituted aldehydes in aqueous K(2)CO(3) as green base to synthesize 2-amino-6-benzothiazol-2-ylsulfanyl-chromenes. This multi-component reaction thus offers a higher yield and versatility in the preparation of densely functionalized oxygen heterocycles. The newly synthesized compounds were screened for their antibacterial activities against positive and gram negative pathogenic strains to bacteria. SAR analysis was performed to explore comprehensive structure activity relationships and a statistically reliable model to explain their antibacterial-activities. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.08.010

文献信息

• Aqua mediated synthesis of 2-amino-6-benzothiazol-2-ylsulfanyl-chromenes and its in vitro study, explanation of the structure–activity relationships (SARs) as antibacterial agent
  作者：Mazaahir Kidwai、Roona Poddar、Saurav Bhardwaj、Satendra Singh、Pratibha Mehta Luthra

  DOI：10.1016/j.ejmech.2010.08.010

  日期：2010.11

  Multi-component reaction (MCR) involves coupling of p-bromophenol with 2-Benzothiazolethiol, malononitrile and substituted aldehydes in aqueous K(2)CO(3) as green base to synthesize 2-amino-6-benzothiazol-2-ylsulfanyl-chromenes. This multi-component reaction thus offers a higher yield and versatility in the preparation of densely functionalized oxygen heterocycles. The newly synthesized compounds were screened for their antibacterial activities against positive and gram negative pathogenic strains to bacteria. SAR analysis was performed to explore comprehensive structure activity relationships and a statistically reliable model to explain their antibacterial-activities. (C) 2010 Elsevier Masson SAS. All rights reserved.