4-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid | 185140-25-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
• CAS: 185140-25-4
• 化学式: C₁₁H₈N₂O₃S
• 分子量: 248.262
• InChiKey: JMNZNBKHDFMVLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 5-amino-2-pentoxybenzoate 、 4-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Syntheses and studies of hydantoin derivatives as potential anti-tuberculosis inhibitors

  摘要：

  A short and efficient synthesis of (Z)-2-substituted-5-(4-((2-substitued-5-oxoimidazolidin-4-ylidene)methyl)benzamido)benzoic acid derivatives (8a-g) as potential type of FabH inhibitors is described. Their structures were confirmed by MS, NOE and H-1 NMR. (C) 2011 Wu Zhong. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2011.11.017
• 作为产物：
  描述：

  2-硫代乙内酰脲 、 对醛基苯甲酸 在 sodium acetate 、 溶剂黄146 作用下， 反应 0.5h， 生成 4-[(5-Oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
  参考文献：
  名称：

  Syntheses and studies of hydantoin derivatives as potential anti-tuberculosis inhibitors

  摘要：

  A short and efficient synthesis of (Z)-2-substituted-5-(4-((2-substitued-5-oxoimidazolidin-4-ylidene)methyl)benzamido)benzoic acid derivatives (8a-g) as potential type of FabH inhibitors is described. Their structures were confirmed by MS, NOE and H-1 NMR. (C) 2011 Wu Zhong. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2011.11.017

文献信息

• Syntheses and studies of hydantoin derivatives as potential anti-tuberculosis inhibitors
  作者：Yan Liu、Wu Zhong、Song Li

  DOI：10.1016/j.cclet.2011.11.017

  日期：2012.2

  A short and efficient synthesis of (Z)-2-substituted-5-(4-((2-substitued-5-oxoimidazolidin-4-ylidene)methyl)benzamido)benzoic acid derivatives (8a-g) as potential type of FabH inhibitors is described. Their structures were confirmed by MS, NOE and H-1 NMR. (C) 2011 Wu Zhong. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.