Thiazolo<3,2:2',3'><1,2,4>triazino<5',6'-b>indol-3(2H)-on | 61054-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: Thiazolo<3,2:2',3'><1,2,4>triazino<5',6'-b>indol-3(2H)-on
• 英文别名: thiazolo[3',2':2,3][1,2,4]triazino[5,6-b]indol-3-one；12-Thia-8,10,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,10-hexaen-14-one
• CAS: 61054-47-5
• 化学式: C₁₁H₆N₄OS
• 分子量: 242.261
• InChiKey: OCABPFNPUWLYNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  86
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-Carboxymethylmercapto-1,3,4-triaza-carbazol 在 吡啶 、 乙酸酐 作用下， 反应 0.25h， 生成 Thiazolo<3,2:2',3'><1,2,4>triazino<5',6'-b>indol-3(2H)-on
  参考文献：
  名称：

  Condensation of 5,7-dimethyl-4a,7a-diphenyl-3-thioxoperhydroimidazo[4,5-e]-1,2,4-triazin-6-one with halogenoacetic acids

  摘要：

  The reaction of 5,7-dimethyl-4a,7a-diphenyl-3-thioxoperhydroimidazo[4,5-e]-1,2,4-triazin-6-one with halogenoacetic acids was studied, and the directed synthesis of {(5,7-dimethyl-6-oxo-4a,7a-diphenyl-4,4a,5,6,7,7a-hexahydro-1H-imidazo[4,5-e]-1,2,4-triazin-3-yl)thio} acetic acid and 1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e]-1,3-thiazolo[3,2-b]-1,2,4-triazine-2,7(1H,6H)-dione was perfomed for the first time; the structures of title compounds were confirmed by the (1)H-{(13)C} HMBC, (1)H-{(15)N} HSQC, TOCSY, NOESY, HMBC, HSQCED NMR spectroscopy methods and XRD analysis of the tricyclic product.

  DOI：

  10.1016/j.mencom.2010.01.018

文献信息

• Dhaka,K.S. et al., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1976, vol. 14, p. 541 - 544
  作者：Dhaka,K.S. et al.

  DOI：——

  日期：——
• Condensation of 5,7-dimethyl-4a,7a-diphenyl-3-thioxoperhydroimidazo[4,5-e]-1,2,4-triazin-6-one with halogenoacetic acids
  作者：Sergei V. Vasilevskii、Pavel A. Belyakov、Galina A. Gazieva、Yulia V. Nelyubina、Natal’ya G. Kolotyrkina、Angelina N. Kravchenko

  DOI：10.1016/j.mencom.2010.01.018

  日期：2010.1

  The reaction of 5,7-dimethyl-4a,7a-diphenyl-3-thioxoperhydroimidazo[4,5-e]-1,2,4-triazin-6-one with halogenoacetic acids was studied, and the directed synthesis of (5,7-dimethyl-6-oxo-4a,7a-diphenyl-4,4a,5,6,7,7a-hexahydro-1H-imidazo[4,5-e]-1,2,4-triazin-3-yl)thio} acetic acid and 1,3-dimethyl-3a,9a-diphenyl-3,3a,9,9a-tetrahydroimidazo[4,5-e]-1,3-thiazolo[3,2-b]-1,2,4-triazine-2,7(1H,6H)-dione was perfomed for the first time; the structures of title compounds were confirmed by the (1)H-(13)C} HMBC, (1)H-(15)N} HSQC, TOCSY, NOESY, HMBC, HSQCED NMR spectroscopy methods and XRD analysis of the tricyclic product.