N-(m-Tolyl)-2-mercapto-benzamid | 20054-43-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(m-Tolyl)-2-mercapto-benzamid
• 英文别名: 2-mercapto-N-m-tolyl-benzamide；N-(3-methylphenyl)-2-sulfanylbenzamide
• CAS: 20054-43-7
• 化学式: C₁₄H₁₃NOS
• 分子量: 243.329
• InChiKey: FMDASRNAISCDQH-UHFFFAOYSA-N

物化性质

• 熔点：
  93-95 °C
• 沸点：
  322.0±35.0 °C(Predicted)
• 密度：
  1.233±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  30.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(m-Tolyl)-2-mercapto-benzamid 在 tetraphosphorus decasulfide 、 三乙胺 作用下， 以 氯仿 为溶剂， 生成 3-m-tolyl-benzo[e][1,3]thiazine-2,4-dithione
  参考文献：
  名称：

  Wagner,G.; Richter,P., Pharmazie, 1967, vol. 22, p. 611 - 620

  摘要：

  DOI：
• 作为产物：
  描述：

  N,N'-di-m-tolyl-2,2'-disulfanediyl-bis-benzamide 在 溶剂黄146 、 锌 作用下， 生成 N-(m-Tolyl)-2-mercapto-benzamid
  参考文献：
  名称：

  Wagner,G.; Richter,P., Pharmazie, 1967, vol. 22, p. 611 - 620

  摘要：

  DOI：

文献信息

• Co-Catalyzed Intramolecular S-N Bond Formation in Water for 1,2-Benzisothiazol-3(<i>2H</i> )-ones and 1,2,4-Thiadiazoles Synthesis
  作者：Liting Yang、Lijuan Song、Shanyu Tang、Longjia Li、Heng Li、Bingxin Yuan、Guanyu Yang

  DOI：10.1002/ejoc.201801642

  日期：2019.2.14

  Sustainable synthesis of 1,2‐benzisothiazol‐3(2H)‐ones and 1,2,4‐thiadiazoles via intramolecular S‐N bond formation were realized in aqueous media with good to excellent yields, which used tetra‐sulfonated cobalt phthalocyanine as a catalyst and molecular oxygen as the environment friendly oxidant.

  在水介质中以良好或优异的产率实现了通过分子内S-N键形成可持续合成1,2-苯并噻唑-3（2H）-one和1,2,4-噻二唑的方法，该方法使用四磺化钴酞菁钴催化剂和分子氧作为环境友好型氧化剂。
• Electrochemical synthesis for benzisothiazol-3(2H)-ones by dehydrogenative N S bond formation
  作者：Qihao Zhong、Zhiqiang Xiong、Shouri Sheng、Junmin Chen

  DOI：10.1016/j.tetlet.2021.153323

  日期：2021.9

  Herein, we report an electrochemical method for the synthesis of benzisothiazol-3(2H)-ones from 2-mercaptobenzamides. The electrochemical reaction proceeds through intramolecular NH/SH coupling cyclization reaction by generating H2 as the nonhazardous side product. Moreover, the developed procedure is highly advantageous due to its short reaction time, mild conditions and wide substrate scope without

  在此，我们报告了一种从 2-巯基苯甲酰胺合成苯并异噻唑-3(2H)-酮的电化学方法。电化学反应通过分子内 N H/S H 偶联环化反应进行，生成 H 2作为无害副产物。此外，该方法反应时间短，条件温和，底物范围广，无需使用金属催化剂和外源性氧化剂。2009 Elsevier Ltd. 版权所有。
• Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1
  作者：Yalda Bravo、Peter Teriete、Raveendra-Panickar Dhanya、Russell Dahl、Pooi San Lee、Tina Kiffer-Moreira、Santhi Reddy Ganji、Eduard Sergienko、Layton H. Smith、Colin Farquharson、José Luis Millán、Nicholas D.P. Cosford

  DOI：10.1016/j.bmcl.2014.07.013

  日期：2014.9

  We report the discovery and characterization of a series of benzoisothiazolone inhibitors of PHOSPHO1, a newly identified soluble phosphatase implicated in skeletal mineralization and soft tissue ossification abnormalities. High-throughput screening (HTS) of a small molecule library led to the identification of benzoisothiazolones as potent and selective inhibitors of PHOSPHO1. Critical structural requirements for activity were determined, and the compounds were subsequently derivatized and measured for in vitro activity and ADME parameters including metabolic stability and permeability. On the basis of its overall profile the benzoisothiazolone analogue 2q was selected as MLPCN probe ML086.
• SMALL MOLECULE OXIDIZERS OF PDI AND THEIR USE
  申请人：THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK

  公开号：US20180092908A1

  公开（公告）日：2018-04-05

  The present invention provides a method for treating or ameliorating the effects of a neurodegenerative disorder in a subject in need thereof. The method includes, for example, administering to the subject an effective amount of a compound selected from: combinations thereof, or an N-oxide, crystalline form, hydrate thereof, or a pharmaceutically acceptable salt thereof. The present invention also provides a method for treating or ameliorating the effects of a condition associated with increased protein disulfide isomerase (PDI) activity and a method of modulating PDI activity in a cell. The present invention also provides compounds, salts, compositions and kits useful for the provided methods.
• Wagner,G.; Richter,P., Pharmazie, 1967, vol. 22, p. 611 - 620
  作者：Wagner,G.、Richter,P.

  DOI：——

  日期：——