2-{(1E,3E)-4-[acetyl(phenyl)amino]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazolium iodide | 41382-91-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-{(1E,3E)-4-[acetyl(phenyl)amino]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazolium iodide
• 英文别名: 3-ethyl-2-[(1E,3E)-4-methyl(phenyl)carboxamidobuta-1,3-dienyl]-1,3-benzothiazolium iodide；3-ethyl-2-(4-acetanilido-1,3-butadienyl)benzothiazolium iodide；2-[4-(N-acetyl-anilino)-buta-1,3-dienyl]-3-ethyl-benzothiazolium; iodide；2-[4-(N-Acetyl-anilino)-buta-1,3-dienyl]-3-aethyl-benzothiazolium; Jodid；N-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodide
• CAS: 41382-91-6
• 化学式: C₂₁H₂₁N₂OS*I
• 分子量: 476.381
• InChiKey: JEWIQNFILJCFLZ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.419
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  52.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-{(1E,3E)-4-[acetyl(phenyl)amino]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazolium iodide 在 sodium hydroxide 作用下， 生成 [4-(3-ethyl-3H-benzothiazol-2-ylidene)-but-2-enyliden]-aniline
  参考文献：
  名称：

  Color and Constitution. II.¹ Absorptions of Some Related Vinylene-Homologous Series^*

  摘要：

  DOI：

  10.1021/ja01856a086
• 作为产物：
  描述：

  乙酸酐 、 alkaline earth salt of/the/ methylsulfuric acid 生成 2-{(1E,3E)-4-[acetyl(phenyl)amino]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazolium iodide
  参考文献：
  名称：

  7.一些不对称的五次甲基花青染料及其四次甲基中间体

  摘要：

  DOI：

  10.1039/jr9490000032

文献信息

• Synthesis and spectral properties of malononitrile-based merocyanine dyes
  作者：A. V. Kulinich、N. A. Derevyanko、A. A. Ishchenko

  DOI：10.1007/s11172-006-0196-0

  日期：2005.12

  Di-, tetra-, and hexamethine merocyanines derived from malononitrile and heterocycles with moderate (dyes 1–6), strong (7–9), and weak (10 and 11) electron-releasing ability were synthesized. The electronic structures of merocyanines 10 and 11 are similar to the neutral polyene state, whereas those of 7–9 are similar to the ideal polymethine state. These tendencies become more pronounced with increasing length of the polymethine chain. The merocyanines derived from heterocyclic residues with weak or moderate electron-releasing ability exhibit a positive solvatochromism, whereas those with strong electron-releasing ability show a negative solvatochromism. An increase in the polarity of the solvent makes the former compounds more similar to polymethines, whereas the latter become more similar to polyenes bearing opposite charges on the end groups. The nature of the factors (nonspecific solvation, specific nucleophilic and electrophilic solvation, and vibronic interactions) responsible for the observed characteristic features was analyzed.

  合成了由美克腈和具有中等（染料1-6）、强（染料7-9）及弱（染料10和11）电子供给能力的杂环衍生的二甲、四甲和六甲美克腈。美克腈10和11的电子结构类似于中性聚烯状态，而7-9的电子结构则更接近理想的聚美烯状态。随着聚美烯链长的增加，这些趋势变得更加明显。由具有弱或中等电子供给能力的杂环残基衍生的美克腈表现出正溶剂色变，而那些具有强电子供给能力的则表现出负溶剂色变。溶剂极性的增加使得前者的化合物更类似于聚美烯，而后者则更类似于在末端基团带有相反电荷的聚烯。对导致观察到的特征特性的因素（非特异性溶剂化、特异性亲核和亲电子溶剂化以及振动耦合效应）进行了分析。
• Novel polymethine dyes and UV absorbers and imaging materials for their use
  申请人：EASTMAN KODAK COMPANY (a New Jersey corporation)

  公开号：EP0297871A2

  公开（公告）日：1989-01-04

  Polymethine dyes and ultraviolet absorbers are disclosed containing a basic electron donating terminal nucleus and an acidic electron accepting terminal nucleus comprised of a triarylborylisocyano group. The dyes are useful in imaging materials.

  本发明公开了聚甲基染料和紫外线吸收剂，它们含有一个碱性电子捐赠端核和一个酸性电子接受端核，后者由三芳基硼酰异氰酸基组成。这些染料可用于成像材料。
• Novel polymethine dyes and imaging compositions
  申请人：EASTMAN KODAK COMPANY (a New Jersey corporation)

  公开号：EP0297873A2

  公开（公告）日：1989-01-04

  Polymethine dyes are disclosed containing an acidic electron accepting terminal nucleus comprised of an isocyano group. The dyes are useful as spectral sensitizers in ultraviolet responsive imaging compositions.

  本发明公开了含有由异氰基组成的酸性电子接受端核的聚甲基染料。这些染料可用作紫外线响应成像组合物中的光谱敏化剂。
• Screening methods for identifying specific Staphylococcus aureus inhibitors
  申请人：Guenther Richard H.

  公开号：US10316371B2

  公开（公告）日：2019-06-11

  Methods of inhibiting S. aureus propagation, and screening for compounds that inhibit S. aureus propagation, are described. A method of inhibiting S. aureus propagation comprises either inhibiting or stabilizing ribosomal binding of a specific S. aureus tRNA in the S. aureus by an amount sufficient to inhibit S. aureus protein expression. A method of screening for compounds useful for inhibiting S. aureus propagation comprises contacting a specific S. aureus tRNA to a ribosome that binds that tRNA in the presence of the test compound and an mRNA that codes for methionine and arginine (i.e., includes the sequence AUGAGA), and then determining whether the compound inhibits the binding of that tRNA.

  本文描述了抑制金黄色葡萄球菌繁殖的方法和筛选抑制金黄色葡萄球菌繁殖的化合物的方法。一种抑制金黄色葡萄球菌繁殖的方法包括抑制或稳定金黄色葡萄球菌中特定金黄色葡萄球菌 tRNA 的核糖体结合，其抑制量足以抑制金黄色葡萄球菌蛋白质的表达。筛选可抑制金黄色葡萄球菌繁殖的化合物的方法包括将特异的金黄色葡萄球菌tRNA与核糖体接触，该核糖体在试验化合物和编码蛋氨酸和精氨酸（即包括序列AUGAGA）的mRNA存在的情况下结合该tRNA，然后确定该化合物是否抑制该tRNA的结合。
• Merocyanine dyes and photographic emulsions containing them
  申请人：EASTMAN KODAK CO

  公开号：US02839403A1

  公开（公告）日：1958-06-17