2-[3-ethyl-5-(3-methyl-(3H)-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylidenemethyl]-3-methyl benzothiazolium iodide | 1353684-78-2

• 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-[3-ethyl-5-(3-methyl-(3H)-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylidenemethyl]-3-methyl benzothiazolium iodide
• CAS: 1353684-78-2
• 化学式: C₂₂H₂₀N₃OS₃*I
• 分子量: 565.523
• InChiKey: UHPRMQJFZINRHS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.11
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  29.12
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2-甲硫基苯并噻唑 在 三乙胺 作用下， 以 甲醇 、 乙醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 30.5h， 生成 2-[3-ethyl-5-(3-methyl-(3H)-benzothiazol-2-ylidene)-4-oxothiazolidin-2-ylidenemethyl]-3-methyl benzothiazolium iodide
  参考文献：
  名称：

  Synthesis, spectral properties of rhodanine complex merocyanine dyes as well as their effect on K562 leukemia cells

  摘要：

  Two rhodanine complex merocyanine dyes 9a and 9b were synthesized and their structures were confirmed by H-1 NMR, IR, MS, HRMS and UV-Vis spectra. From the spectral properties of the two dyes, it could be found that the lambda(max) of the dyes showed hypsochromic shifts with the increase of permittivity in protonic solvents, and bathochromic shifts with the increase of refractive index in non protonic solvents. The interactions of two dyes with DNA or BSA were also studied under physiological conditions. The results showed that the quantum yield of DNA-dye 9a was up to 29.5 times compared with free dye 9a. Dyes 9a and 9b were researched in Photodynamic Therapy (PDT) as well. It was demonstrated that supplementation of dye 9a or 9b as photosensitizers for PDT in K562 cells decreases the survival rate. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2011.10.017