1,3-diacetyl-4,5-bis(2,5-dimethyl-3-thienyl)-1H,3H-imidazol-2-one | 514814-15-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,3-diacetyl-4,5-bis(2,5-dimethyl-3-thienyl)-1H,3H-imidazol-2-one
• 英文别名: 1,3-diacetyl-4,5-bis(2,5-dimethylthiophen-3-yl)imidazol-2-one
• CAS: 514814-15-4
• 化学式: C₁₉H₂₀N₂O₃S₂
• 分子量: 388.511
• InChiKey: ICBDTIGDGPQIJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.66
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  61.07
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1,3-diacetyl-4,5-bis(2,5-dimethyl-3-thienyl)-1H,3H-imidazol-2-one 以 乙腈 为溶剂， 生成 1,3-Diacetyl-5,6a,6b,8-tetramethyl-1,3,6a,6b-tetrahydro-6,7-dithia-1,3-diaza-trinden-2-one
  参考文献：
  名称：

  摘要：

  Procedures were developed for the synthesis of substituted bis(2,5-dimethyl-3-thienyl)ethenes containing the imidazol-2-one, 1,3-dioxol-2-one, or 1,3-oxazol-2-one fragments as ethene bridges. These compounds were demonstrated to exhibit the photochromic properties. The cyclic forms of some imidazolone and oxazolone photochromes possess high thermal stability. The structure of photochromic 4,5-bis(4-acetyl-2,5-dimethyl-3-thienyl)-3-methyl-2,3-dihydro-1,3-oxazol-2-one was established by X-ray diffraction analysis. The molecule adopts an anti-parallel conformation similar to that of perfluorocyclopentene-bridged dithienylethenes.

  DOI：

  10.1023/a:1021367909022
• 作为产物：
  描述：

  1,2-双(2,5-二甲基-3-噻吩基)-2-羟基乙酮 在 溶剂黄146 作用下， 反应 6.0h， 生成 1,3-diacetyl-4,5-bis(2,5-dimethyl-3-thienyl)-1H,3H-imidazol-2-one
  参考文献：
  名称：

  摘要：

  Procedures were developed for the synthesis of substituted bis(2,5-dimethyl-3-thienyl)ethenes containing the imidazol-2-one, 1,3-dioxol-2-one, or 1,3-oxazol-2-one fragments as ethene bridges. These compounds were demonstrated to exhibit the photochromic properties. The cyclic forms of some imidazolone and oxazolone photochromes possess high thermal stability. The structure of photochromic 4,5-bis(4-acetyl-2,5-dimethyl-3-thienyl)-3-methyl-2,3-dihydro-1,3-oxazol-2-one was established by X-ray diffraction analysis. The molecule adopts an anti-parallel conformation similar to that of perfluorocyclopentene-bridged dithienylethenes.

  DOI：

  10.1023/a:1021367909022