2-[(Z)-5-((2E,4E,6Z)-6-(3-ethylbenzothiazol-2-ylidene)hexa-2,4-dienylidene)-4-phenylthiazol-2-ylidene]malononitrile | 1260019-64-4

• 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: 2-[(Z)-5-((2E,4E,6Z)-6-(3-ethylbenzothiazol-2-ylidene)hexa-2,4-dienylidene)-4-phenylthiazol-2-ylidene]malononitrile
• 英文别名: 2-[(5Z)-5-[(2E,4E,6Z)-6-(3-ethyl-1,3-benzothiazol-2-ylidene)hexa-2,4-dienylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
• CAS: 1260019-64-4
• 化学式: C₂₇H₂₀N₄S₂
• 分子量: 464.615
• InChiKey: FQMHVSWQQJTBRF-MQAXPXPMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-[(1E,3E,5Z)-5-(2-dicyanomethylene-4-phenylthiazol-2-ylidene)penta-1,3-dienyl]-N-phenylacetamide 、 3-乙基-2-甲基苯并噻唑碘化物 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以47%的产率得到2-[(Z)-5-((2E,4E,6Z)-6-(3-ethylbenzothiazol-2-ylidene)hexa-2,4-dienylidene)-4-phenylthiazol-2-ylidene]malononitrile
  参考文献：
  名称：

  Benzothiazolium-π-thiazole-dicyanomethanides: new nonlinear optical chromophores

  摘要：

  A series of merocyanines with a benzothiazolylidene donor and a quinoidal thiazole moiety have been synthesized. Experimental results and theoretical calculations show that these compounds have zwitterionic ground states and negative second-order optical nonlinearities. Unlike most merocyanines, the degree of charge transfer does not decrease on increasing the separation between the donor and the acceptor groups, an unexpected feature related to the presence of the proaromatic thiazole fragment. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.10.103

文献信息

• Benzothiazolium-π-thiazole-dicyanomethanides: new nonlinear optical chromophores
  作者：Raquel Andreu、Elena Galán、Javier Garín、Jesús Orduna、Raquel Alicante、Belén Villacampa

  DOI：10.1016/j.tetlet.2010.10.103

  日期：2010.12

  A series of merocyanines with a benzothiazolylidene donor and a quinoidal thiazole moiety have been synthesized. Experimental results and theoretical calculations show that these compounds have zwitterionic ground states and negative second-order optical nonlinearities. Unlike most merocyanines, the degree of charge transfer does not decrease on increasing the separation between the donor and the acceptor groups, an unexpected feature related to the presence of the proaromatic thiazole fragment. (C) 2010 Elsevier Ltd. All rights reserved.