methyl 2-(4-chlorophenyl)-5-(dimethylcarbamoyl)thiazole-4-carboxylate | 1268248-39-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: methyl 2-(4-chlorophenyl)-5-(dimethylcarbamoyl)thiazole-4-carboxylate
• 英文别名: N-[(4aS,11aR,12aS,13S)-10-chloro-13-(dimethylamino)-4a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4,4a,6,11,11a,12,12a,13-octahydro-5-hydroxy-4,6-dioxo-3,7-bis(phenylmethoxy)isoxazolo[50,40:6,7]naphth[2,3-g]isoquinolin-8-yl]-2-[(1,1-dimethylethyl)amino]-acetamide
• CAS: 1268248-39-0
• 化学式: C₄₆H₅₆ClN₅O₈Si
• 分子量: 870.518
• InChiKey: TXEKVBQKKZJZGZ-MGVCCDPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.65
• 重原子数：
  61.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  165.35
• 氢给体数：
  3.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(4-chlorophenyl)-5-(dimethylcarbamoyl)thiazole-4-carboxylate 在 氢氟酸 作用下， 以 水 、 乙腈 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  8-Azatetracyclines: Synthesis and Evaluation of a Novel Class of Tetracycline Antibacterial Agents

  摘要：

  A novel series of fully synthetic 8-azatetracyclines was prepared and evaluated for antibacterial activity. Compounds were identified that overcome both efflux (tet(K)) and ribosomal protection (tet(M)) tetracycline resistance mechanisms and are active against Gram-positive and Gram-negative organisms. Two compounds were identified that exhibit comparable efficacy to marketed tetracyclines in in vivo models of bacterial infection.

  DOI：

  10.1021/jm1015389
• 作为产物：
  描述：

  N-[(4aS,11aR,12aS,13S)-10-chloro-13-(dimethylamino)-4a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-11a,12,12a,13-tetrahydro-5-hydroxy-3,7-bis(phenylmethoxy)-isoxazolo[5',4':6,7]naphth[2,3-g]-isoquinolin-8-yl]-carbamic acid 1,1-dimethylethyl ester 在 盐酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 2.0h， 生成 methyl 2-(4-chlorophenyl)-5-(dimethylcarbamoyl)thiazole-4-carboxylate
  参考文献：
  名称：

  8-Azatetracyclines: Synthesis and Evaluation of a Novel Class of Tetracycline Antibacterial Agents

  摘要：

  A novel series of fully synthetic 8-azatetracyclines was prepared and evaluated for antibacterial activity. Compounds were identified that overcome both efflux (tet(K)) and ribosomal protection (tet(M)) tetracycline resistance mechanisms and are active against Gram-positive and Gram-negative organisms. Two compounds were identified that exhibit comparable efficacy to marketed tetracyclines in in vivo models of bacterial infection.

  DOI：

  10.1021/jm1015389