4-[6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^2,10.0^4,8.0^12,16]heptadeca-4(8),9-dien-14-yl]butanoic acid | 1212207-19-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 4-[6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^2,10.0^4,8.0^12,16]heptadeca-4(8),9-dien-14-yl]butanoic acid
• 英文别名: 4-((4aR,5R,5aR,8aR,9S)-2,6,8-trioxo-3,4a,5,5a,6,8,8a,9-octahydro-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl)butanoic acid；4-(6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadeca-4(8),9-dien-14-yl)butanoic acid
• CAS: 1212207-19-6
• 化学式: C₁₇H₁₆N₂O₅S₂
• 分子量: 392.456
• InChiKey: UYCJPKURVIQLEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  154
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)butanoic acid 、 5-ethoxymethylene-4-thioxothiazolidin-2-one 在 对苯二酚 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以72%的产率得到4-[6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0^2,10.0^4,8.0^12,16]heptadeca-4(8),9-dien-14-yl]butanoic acid
  参考文献：
  名称：

  5-Ethoxymethylidene-4-thioxo-2-thiazolidinone as Versatile Building Block for Novel Biorelevant Small Molecules with Thiopyrano[2,3-d][1,3]thiazole Core

  摘要：

  5-Ethoxymethylidene-4-thioxo-2-thiazolidinone was studied as versatile core building block in the synthesis of new thiopyrano[2,3-d]thiazole derivatives relevant for medicinal chemistry purposes under hetero-Diels-Alder reaction conditions. Promising compounds (6, 10) were identified among synthesized series with high antitumor and moderate antiviral activity. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) for the following free supplemental resource(s): Full experimental and spectral details.]

  DOI：

  10.1080/00397911.2013.800552

文献信息

• 5-Ethoxymethylidene-4-thioxo-2-thiazolidinone as Versatile Building Block for Novel Biorelevant Small Molecules with Thiopyrano[2,3-<i>d</i>][1,3]thiazole Core
  作者：Dmytro Atamanyuk、Borys Zimenkovsky、Vasyl Atamanyuk、Roman Lesyk

  DOI：10.1080/00397911.2013.800552

  日期：2014.1.17

  5-Ethoxymethylidene-4-thioxo-2-thiazolidinone was studied as versatile core building block in the synthesis of new thiopyrano[2,3-d]thiazole derivatives relevant for medicinal chemistry purposes under hetero-Diels-Alder reaction conditions. Promising compounds (6, 10) were identified among synthesized series with high antitumor and moderate antiviral activity. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) for the following free supplemental resource(s): Full experimental and spectral details.]