2-(cyclohexylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one | 159054-87-2

• 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-(cyclohexylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one
• 英文别名: 2-(Cyclohexylmethyl)-1,2-benzothiazol-3-one
• CAS: 159054-87-2
• 化学式: C₁₄H₁₇NOS
• 分子量: 247.361
• InChiKey: AFDKKYMUTOBLNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  N-(cyclohexylmethyl)-2-bromobenzamide 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 copper(l) iodide 、 1,10-菲罗啉 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以20%的产率得到2-(cyclohexylmethyl)-2,3-dihydro-1,2-benzothiazol-3-one
  参考文献：
  名称：

  Structure‐Activity Studies Reveal Scope for Optimisation of Ebselen‐Type Inhibition of SARS‐CoV‐2 Main Protease

  摘要：

  AbstractThe reactive organoselenium compound ebselen is being investigated for treatment of coronavirus disease 2019 (COVID‐19) and other diseases. We report structure‐activity studies on sulfur analogues of ebselen with the Severe Acute Respiratory Syndrome coronavirus 2 (SARS‐CoV‐2) main protease (Mpro), employing turnover and protein‐observed mass spectrometry‐based assays. The results reveal scope for optimisation of ebselen/ebselen derivative‐ mediated inhibition of Mpro, particularly with respect to improved selectivity.

  DOI：

  10.1002/cmdc.202100582

文献信息

• Substituted isoselenazolone anti-infective, anti-inflammatory, anti-cancer, cytoprotective, neuroprotective, and anti-oxidant agents
  申请人：The University of Toledo

  公开号：US11053236B2

  公开（公告）日：2021-07-06

  Compounds, compositions, and methods for the treatment of infections, inflammation, cancers, tinnitus, Meniere's disease, hearing loss, or bipolar disorder, or for providing cytoprotection against Clostridium difficile toxins, are disclosed.

  本研究公开了用于治疗感染、炎症、癌症、耳鸣、美尼尔氏病、听力损失或躁狂症，或针对艰难梭菌毒素提供细胞保护的化合物、组合物和方法。
• N-(BETA-BRANCHED ALKYL)-1,2-BENZISOTHIAZOLIN-3-ONES, THEIR PREPARATION AND USE AS INDUSTRIAL BIOCIDES
  申请人：ZENECA LIMITED

  公开号：EP0688321A1

  公开（公告）日：1995-12-27
• SUBSTITUTED ISOSELENAZOLONE ANTI-INFECTIVE, ANTI-INFLAMMATORY, ANTI-CANCER, CYTOPROTECTIVE, NEUROPROTECTIVE, AND ANTI-OXIDANT AGENTS
  申请人：The University of Toledo

  公开号：US20190161482A1

  公开（公告）日：2019-05-30

  Compounds, compositions, and methods for the treatment of infections, inflammation, cancers, tinnitus, Meniere's disease, hearing loss, or bipolar disorder, or for providing cytoprotection against Clostridium difficile toxins, are disclosed.
• US5594018A
  申请人：——

  公开号：US5594018A

  公开（公告）日：1997-01-14
• [EN] N-(BETA-BRANCHED ALKYL)-1,2-BENZISOTHIAZOLIN-3-ONES, THEIR PREPARATION AND USE AS INDUSTRIAL BIOCIDES<br/>[FR] N-(ALKYL BETA-RAMIFIE)-1,2-BENZISOTHIAZOLIN-3-ONES, LEUR PREPARATION ET LEUR UTILISATION COMME BIOCIDES INDUSTRIELS
  申请人：ZENECA LIMITED

  公开号：WO1994020479A1

  公开（公告）日：1994-09-15

  (EN) The invention relates to N-($g(b)-branched alkyl)-1,2-benzisothiazolin-3-ones having two or more carbon atoms in the alkyl side chain such as N-(2-ethylhexyl)-1,2-benzisothiazolin-3-one. The compounds are suitable as paint film fungicides.(FR) L'invention concerne les N-(alkyl $g(b)-ramifié)-1,2-benzisothiazolin-3-ones, ayant deux atomes de carbone ou davantage dans la chaîne latérale alkyle, comme par exemple la N-(2-éthylhexyl)-1,2-benzisothiazolin-3-one. Ces composés sont utiles comme fongicides dans les couches de peintures.