[1-{[(1Z)-(2-hydroxyphenyl)methylene]amino}-4-(4-methylphenyl)-2-thioxo-1,2-dihydroxypyrimidin-5-yl](4-methylphenyl)methanone | 1482313-92-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [1-{[(1Z)-(2-hydroxyphenyl)methylene]amino}-4-(4-methylphenyl)-2-thioxo-1,2-dihydroxypyrimidin-5-yl](4-methylphenyl)methanone
• CAS: 1482313-92-7
• 化学式: C₂₆H₂₁N₃O₂S
• 分子量: 439.538
• InChiKey: MGBQLJCFBZWKAV-DICXZTSXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.72
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  67.48
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [1-{[(1Z)-(2-hydroxyphenyl)methylene]amino}-4-(4-methylphenyl)-2-thioxo-1,2-dihydroxypyrimidin-5-yl](4-methylphenyl)methanone 、 palladium dichloride 以 乙醇 、 二甲基亚砜 为溶剂， 以38%的产率得到
  参考文献：
  名称：

  Novel metal complexes, their spectrophotometric and QSAR studies

  摘要：

  One novel Schiff base and its five complexes were synthesized and characterized by elemental analyses, FT-IR, H-1 NMR, C-13 NMR, UV, LC-MS, thermal analyses and the X-ray powder diffraction method and their antibacterial activities were investigated against Gram-positive (Staphylococcus aureus ATCC 25923, Bacillus cereus ATCC 11778, Enterococcus faecalis ATCC 29212, Bacillus subtilis ATCC 6633, Staphylococcus epidermidis ATCC 12228, Enterobacter aerogenes ATCC 13048, Micrococcus luteus ATCC 10240, Listeria monocytogenes ATCC 19115 and Corynebacterium renale ATCC 19412) and Gram-negative bacteria (Pseudomonas fluorescens ATCC 49838, Klebsiella pneumonia ATCC 13883, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853 and Proteus mirabilis ATCC 25933) by the MA degrees C method. The compound's quantum mechanical descriptors were calculated. The QSAR model for antimicrobial activity was suggested.

  DOI：

  10.1007/s00044-013-0818-7
• 作为产物：
  描述：

  1-氨基-5-(4-甲基苯甲酰基)-4-(4-甲基苯基)嘧啶-2-(1H)-硫酮 、 水杨醛 以 乙醇 为溶剂， 反应 0.75h， 以58%的产率得到[1-{[(1Z)-(2-hydroxyphenyl)methylene]amino}-4-(4-methylphenyl)-2-thioxo-1,2-dihydroxypyrimidin-5-yl](4-methylphenyl)methanone
  参考文献：
  名称：

  Novel metal complexes, their spectrophotometric and QSAR studies

  摘要：

  One novel Schiff base and its five complexes were synthesized and characterized by elemental analyses, FT-IR, H-1 NMR, C-13 NMR, UV, LC-MS, thermal analyses and the X-ray powder diffraction method and their antibacterial activities were investigated against Gram-positive (Staphylococcus aureus ATCC 25923, Bacillus cereus ATCC 11778, Enterococcus faecalis ATCC 29212, Bacillus subtilis ATCC 6633, Staphylococcus epidermidis ATCC 12228, Enterobacter aerogenes ATCC 13048, Micrococcus luteus ATCC 10240, Listeria monocytogenes ATCC 19115 and Corynebacterium renale ATCC 19412) and Gram-negative bacteria (Pseudomonas fluorescens ATCC 49838, Klebsiella pneumonia ATCC 13883, Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853 and Proteus mirabilis ATCC 25933) by the MA degrees C method. The compound's quantum mechanical descriptors were calculated. The QSAR model for antimicrobial activity was suggested.

  DOI：

  10.1007/s00044-013-0818-7