[(Z)-N'-(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)-N-(1,3-dimethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-1-ium-7-yl)-N-(4-methoxyphenyl)carbamimidoyl]-(4-methoxyphenyl)azanide

• 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: [(Z)-N'-(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)-N-(1,3-dimethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-1-ium-7-yl)-N-(4-methoxyphenyl)carbamimidoyl]-(4-methoxyphenyl)azanide
• 化学式: C₂₆H₂₆N₁₀O₄S₂
• 分子量: 606.689
• InChiKey: KORMUPDUZFCIHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  176
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  对甲氧基苯异氰酸酯 、 2,6-dimethyl-4-triphenylphosphoranylideneamino-5-oxo-3-thioxo-2,3,4,5-tetrahydro<1,2,4>triazine 以 苯 为溶剂， 以59%的产率得到[(Z)-N'-(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)-N-(1,3-dimethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-1-ium-7-yl)-N-(4-methoxyphenyl)carbamimidoyl]-(4-methoxyphenyl)azanide
  参考文献：
  名称：

  Regioselective iminophosphorane-mediated annelation of a 1,3,4-thiadiazole ring into a 1,2,4-triazine ring: Preparation of novel mesoionic compounds derived from [1,3,4]thiadiazolo[2,3-c]- and [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines.

  摘要：

  Aza Wittig-type reaction of iminophosphorane 1 derived from 4-amino-2,6-dimethyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine with several types of iso(thio)cyanates leads to [1,3,4]thiadiazolo[2,3-c][1,2,4]triazines 2, 3 and 6 which display mesoionic or zwitterionic character. The thioanalog iminophosphorane 8 reacts with iso(thio)cyanates to give in regioselective fashion the [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines 9, 12 and 16.

  DOI：

  10.1016/s0040-4020(01)82326-7