2-(4-(4-chlorophenyl)-2-iminothiazol-3(2H)-yl)-1-(4-methylpiperazin-1-yl)ethanone

• 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-(4-(4-chlorophenyl)-2-iminothiazol-3(2H)-yl)-1-(4-methylpiperazin-1-yl)ethanone
• 英文别名: 2-[4-(4-Chlorophenyl)-2-imino-1,3-thiazol-3-yl]-1-(4-methylpiperazin-1-yl)ethanone；2-[4-(4-chlorophenyl)-2-imino-1,3-thiazol-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 化学式: C₁₆H₁₉ClN₄OS
• 分子量: 350.872
• InChiKey: AXKCLMARXPEYOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  75.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基-4-(4-氯苯基)噻唑 在 sodium acetate 作用下， 以 乙醇 、 溶剂黄146 为溶剂， 反应 46.0h， 生成 2-(4-(4-chlorophenyl)-2-iminothiazol-3(2H)-yl)-1-(4-methylpiperazin-1-yl)ethanone
  参考文献：
  名称：

  Novel acetamidothiazole derivatives: Synthesis and in vitro anticancer evaluation

  摘要：

  A novel series of acetamide derivatives possessing both 2-imino-4-arylthiazoles and morpholine or different piperazines were synthesized and characterized by IR, 1H NMR, 13C NMR, elemental and mass spectral analyses. Twelve compounds were granted NSC codes at National Cancer Institute (NCI), USA for anticancer activity at a single high dose (10 s M) in full NCI 60 cell panel. Among the compounds tested, compounds 5a and 6b were found to be the most active candidates of the synthesized series. Assessment of toxicities, druglikeness, and drug score profiles of compounds 5a and 6b are promising. Some of the synthesized compounds showed a good docking score with potential anticancer targets, chosen based on pharmacophore mapping of the established derivatives. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.021

文献信息

• Novel acetamidothiazole derivatives: Synthesis and in vitro anticancer evaluation
  作者：Ahmed R. Ali、Eman R. El-Bendary、Mariam A. Ghaly、Ihsan A. Shehata

  DOI：10.1016/j.ejmech.2013.08.021

  日期：2013.11

  A novel series of acetamide derivatives possessing both 2-imino-4-arylthiazoles and morpholine or different piperazines were synthesized and characterized by IR, 1H NMR, 13C NMR, elemental and mass spectral analyses. Twelve compounds were granted NSC codes at National Cancer Institute (NCI), USA for anticancer activity at a single high dose (10 s M) in full NCI 60 cell panel. Among the compounds tested, compounds 5a and 6b were found to be the most active candidates of the synthesized series. Assessment of toxicities, druglikeness, and drug score profiles of compounds 5a and 6b are promising. Some of the synthesized compounds showed a good docking score with potential anticancer targets, chosen based on pharmacophore mapping of the established derivatives. (C) 2013 Elsevier Masson SAS. All rights reserved.