methyl 2-[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]acetate | 1217858-88-2

• 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: methyl 2-[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]acetate
• 英文别名: Methyl 2-(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)acetate
• CAS: 1217858-88-2
• 化学式: C₁₆H₁₄N₂O₅S₂
• 分子量: 378.43
• InChiKey: FPRPJYTYDKSJPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  143
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-ethoxymethylene-4-thioxothiazolidin-2-one 、 Methyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2h-4,7-methanoisoindol-2-yl)acetate 在 对苯二酚 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以63%的产率得到methyl 2-[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]acetate
  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.]