2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3,5,8-trimethylbisthiazolo[4,5-e:5',4'-g]-1,3-benzothiazolium iodide | 1401522-02-8

• 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-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3,5,8-trimethylbisthiazolo[4,5-e:5',4'-g]-1,3-benzothiazolium iodide
• CAS: 1401522-02-8
• 化学式: C₂₂H₂₁N₄S₃*I
• 分子量: 564.538
• InChiKey: SUUJRZVHWMMSKG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  32.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2,3,8-trimethylbisthiazolo[4,5-e;5,4-g]1,3-benzothiazole 以 甲醇 为溶剂， 110.0~115.0 ℃ 、1.2 MPa 条件下， 反应 1.17h， 生成 2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3,5,8-trimethylbisthiazolo[4,5-e:5',4'-g]-1,3-benzothiazolium iodide
  参考文献：
  名称：

  Benzotristhiazole based chromophores for nonlinear optics

  摘要：

  Methylation of unsymmetrical trimethylbenzotristhiazole with various reagents has been studied in details. The structure of obtained 2,3,5,8-tetramethylbisthiazolo[4,5-e;5,4-g]-1,3-benzothiazolium iodide has been proved by X-ray analysis in accord with the quantum-chemical calculations at DFT-B3LYP level. The electron-withdrawing tetramethylbenzotristhiazolium building block was submitted to Knoevenagel reaction with aromatic aldehydes containing an electron-releasing group. This led to a series of condensation products with push-pull structure. Relations between structure, linear (UV-Vis and fluorescence spectra) and nonlinear optical properties (calculated frontier orbital energy gap, BLA index, hyperpolarizabilities beta and gamma have been investigated. (C) 2012 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2012.06.018