4-(5-(3-hydroxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol | 1346745-31-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-(5-(3-hydroxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol
• CAS: 1346745-31-0
• 化学式: C₁₈H₁₂N₂O₃S
• 分子量: 336.371
• InChiKey: APZBFMPWYNDQOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.14
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.47
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-羟基-2-萘酸肼 、 bis-(2,4-dihydroxythiobenzoyl)sulfinyl 以 甲醇 为溶剂， 反应 1.5h， 生成 4-(5-(3-hydroxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol
  参考文献：
  名称：

  In vivo and in silico pharmacological studies on some new 4-(1,3,4-thiadiazol-2-yl)benzene-1,3-diol analogues

  摘要：

  4-(1,3,4-Thiadiazol-2-yl)benzene-1,3-diols 5-substituted in the heterocyclic ring were obtained by the reaction of the commercially available hydrazides or thiosemicarbazides with sulfinylbis[(2,4-dihydroxyphenyl)methanethione]. The synthesized compounds were screened for their influence on CNS in an in vivo model. Computer aided prediction tools were used for the evaluation of toxicological properties. Additionally, based on the Lipinski filters, the drug-likeness of compounds was assessed. They revealed that the compounds possess properties which can suggest favorable pharmacokinetics in the body after oral admission.

  DOI：

  10.1134/s1068162014030078