2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride | 126611-81-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
• CAS: 126611-81-2
• 化学式: C₁₅H₁₆N₆OS₂*ClH
• 分子量: 396.925
• InChiKey: UOBRVCKSVIGJGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  176
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-guanidinothiazole-4-carboxylic acid succinimido ester hydrochloride 、 6-丙基-1,3-苯并噻唑-2-胺 在 对苯二酚 作用下， 以 various solvent(s) 为溶剂， 反应 6.0h， 以73.2%的产率得到2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
  参考文献：
  名称：

  Quantitative structure-activity relationships of antitumor guanidinothiazolecarboxamides with survival enhancement for therapy in the 3LL Lewis lung carcinoma model

  摘要：

  Guanidinothiazolecarboxamides (GTCs) are a novel class of antitumor agents found to be systemically active against experimental pulmonary metastases of 3LL Lewis lung carcinoma. A series of substituted benzothiazole GTCs were found to produce enhancement of survival in this model by using 8 days of intraperitoneal dosing initiated 2 days after intravenous tumor challenge. Quantitative structure-activity relationships have been discovered in the GTC series with survival enhancement correlated to substituent parameters. Optimal correlations were found between the probit transform of the drug-induced increased lifespan (ILS) and field and pi parameters. Among the most effective analogues in this series was N-(5-fluorobenzothiazol-2-yl)-2-guanidinothiazole-4-carboxamide (19).

  DOI：

  10.1021/jm00111a009