(1,1,3-Trioxo-1,3-dihydro-1λ6-benzo[d]isothiazol-2-ylmethylsulfanyl)-acetic acid | 183129-79-5

• 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: (1,1,3-Trioxo-1,3-dihydro-1λ6-benzo[d]isothiazol-2-ylmethylsulfanyl)-acetic acid
• CAS: 183129-79-5
• 化学式: C₁₀H₉NO₅S₂
• 分子量: 287.317
• InChiKey: BNIQSTZZGJGPEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.61
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  91.75
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (1,1,3-Trioxo-1,3-dihydro-1λ6-benzo[d]isothiazol-2-ylmethylsulfanyl)-acetic acid 在 4-二甲氨基吡啶 、 间氯过氧苯甲酸 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis, and in vitro inhibitory activity toward human leukocyte elastase, cathepsin G, and proteinase 3 of saccharin-derived sulfones and congeners

  摘要：

  The inhibitory activity toward human leukocyte elastase (HLE), cathepsin G (Cat G), and proteinase 3 (PR 3) of a series of saccharin derivatives having a sulfinate leaving group was investigated. The results of this study revealed that (a) inhibitory activity is dependent on the nature and pK(a) of the leaving group, and (b) the synthesized saccharin derivatives exhibit selective inhibition toward HLE and PR 3, with low or no activity toward cathepsin G. The results of exploratory biochemical, HPLC and high-field C-13 NMR studies are also described. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00133-2
• 作为产物：
  描述：

  2-氯甲基-1,1-二氧代-1,2-二氢-1lambda*6*-苯并[d]异噻唑-3-酮 、 巯基乙酸 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以75%的产率得到(1,1,3-Trioxo-1,3-dihydro-1λ6-benzo[d]isothiazol-2-ylmethylsulfanyl)-acetic acid
  参考文献：
  名称：

  Design, synthesis, and in vitro inhibitory activity toward human leukocyte elastase, cathepsin G, and proteinase 3 of saccharin-derived sulfones and congeners

  摘要：

  The inhibitory activity toward human leukocyte elastase (HLE), cathepsin G (Cat G), and proteinase 3 (PR 3) of a series of saccharin derivatives having a sulfinate leaving group was investigated. The results of this study revealed that (a) inhibitory activity is dependent on the nature and pK(a) of the leaving group, and (b) the synthesized saccharin derivatives exhibit selective inhibition toward HLE and PR 3, with low or no activity toward cathepsin G. The results of exploratory biochemical, HPLC and high-field C-13 NMR studies are also described. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0968-0896(96)00133-2