3-methyl-2-{(E)-2-[5-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2-thienyl]vinyl}-1,3-benzothiazol-3 perchlorate | 1561034-96-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 3-methyl-2-{(E)-2-[5-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2-thienyl]vinyl}-1,3-benzothiazol-3 perchlorate
• CAS: 1561034-96-5
• 化学式: C₂₄H₃₁N₂O₄S₂*ClO₄
• 分子量: 575.104
• InChiKey: TZUGQOKADHJJSF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.91
• 重原子数：
  37.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  136.28
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  5-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)thiophene-2-carbaldehyde 、 2,3-dimethyl-benzothiazolium perchlorate 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 30.0h， 以72%的产率得到3-methyl-2-{(E)-2-[5-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2-thienyl]vinyl}-1,3-benzothiazol-3 perchlorate
  参考文献：
  名称：

  Effect of the chromophoric unit on the complex formation properties in the crown ether containing styryl dyes

  摘要：

  The benzo- and thieno-crown ethers containing styryl dyes have been designed and synthesized. The two series of the compounds were based on different combinations of the oxa- and azaoxa-crown ether fragments together with 2-benzovinyl- and thienylvinyl-benzothiazolium units. Their complexing, optical and electrochemical behaviors were characterized, while one and two dimensional NMR was employed to evaluate the structures of free and complexed ligands. The results of these studies showed that thienylvinyl derivatives display the poor ability for binding with metal ions through the crown ether moiety. The phenomenon was explained by the particular charge distribution in thienylvinyl derivatives preventing the interaction of chromophoric crown ethers with metal ions. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.12.027