2-[4-(3-bromothiophen-2-yl)-2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)methyl]-1,3-thiazol-5-yl]acetic acid | 1427727-79-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[4-(3-bromothiophen-2-yl)-2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)methyl]-1,3-thiazol-5-yl]acetic acid
• CAS: 1427727-79-4
• 化学式: C₁₃H₉BrN₂O₃S₃
• 分子量: 417.328
• InChiKey: LGHFFSPCRGWQCF-RUDMXATFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  Ethyl 4-(3-bromo-2-thienyl)-4-oxobutanoate 在 甲醇 、 溴 、 溶剂黄146 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 2-[4-(3-bromothiophen-2-yl)-2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)methyl]-1,3-thiazol-5-yl]acetic acid
  参考文献：
  名称：

  A series of thiazole derivatives bearing thiazolidin-4-one as non-competitive ADAMTS-5 (aggrecanase-2) inhibitors

  摘要：

  A series of thiazole bearing thiazolidin-4-one was discovered via high-throughput screening as non-competitive inhibitors of ADAMTS-5. Compound 31 appeared to give the best ADAMTS-5 inhibition and good selectivity over other metalloproteases. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.121

文献信息

• A series of thiazole derivatives bearing thiazolidin-4-one as non-competitive ADAMTS-5 (aggrecanase-2) inhibitors
  作者：Masakazu Atobe、Naomi Maekawara、Noriko Ishiguro、Shinya Sogame、Yoshihito Suenaga、Masashi Kawanishi、Hiroko Suzuki、Norimasa Jinno、Eiichi Tanaka、Shiro Miyoshi

  DOI：10.1016/j.bmcl.2013.01.121

  日期：2013.4

  A series of thiazole bearing thiazolidin-4-one was discovered via high-throughput screening as non-competitive inhibitors of ADAMTS-5. Compound 31 appeared to give the best ADAMTS-5 inhibition and good selectivity over other metalloproteases. (C) 2013 Elsevier Ltd. All rights reserved.