4-ethoxybenzoyl isothiocyanate

• 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: 4-ethoxybenzoyl isothiocyanate
• 英文别名: 4-Ethoxy-1-benzenecarbonyl isothiocyanate
• 化学式: C₁₀H₉NO₂S
• mdl: MFCD12188710
• 分子量: 207.253
• InChiKey: DHMSBKDKRXPDOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  70.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-ethoxybenzoyl isothiocyanate 在 一水合肼 作用下， 生成
  参考文献：
  名称：

  Novel and Efficient Cyclization Procedure for the Synthesis of 2,5-Disubstituted-1,3,4-thiadiazoles Without Using Any Ring-Closing Reagents

  摘要：

  A novel method for the synthesis of 2,5-disubstituted-1,3,4-thiadiazoles via direct ring closure of 1,6-disubstituted-2,5-dithioureas in dimethylformanide without using any ring-closing reagents has been accidentally discovered. Repeated and extended experiments confirmed that this is a very simple and efficient way to synthesize these kinds of fine chemicals. A series of novel 2,5-disubstituted-1,3,4-thiadiazoles have been synthesized via this method in good yields.

  DOI：

  10.1080/00397911.2010.548891
• 作为产物：
  描述：

  对乙氧基苯甲酸 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 1.67h， 生成 4-ethoxybenzoyl isothiocyanate
  参考文献：
  名称：

  A novel series of 2,5-disubstituted 1,3,4-thiadiazoles as potential anticonvulsant agent

  摘要：

  In pursuit for better antiepileptic drug and the importance of semicarbazones and 2,5-disubstituted 1,3,4-thiadiazoles as anticonvulsant pharmacophore, a series of novel N-({5-[(6-methyl-1-benzofuran-3-yl)methyl]-1,3,4-thiadiazol-2-yl}carbamothioyl)-2/3/4-substitutedbenzamide were designed, synthesized and evaluated for their anticonvulsant activity. The findings of the present studies confirmed that the pharmacophore model with four binding sites is crucial for anticonvulsant activity. Structure activity relationships among synthesized compounds were also established. (C) 2010 Harish Rajak. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2010.04.012

文献信息

• Intramolecular Hydrogen Bonding and Anion Binding of <i>N</i>-Benzamido-<i>N</i>‘-benzoylthioureas
  作者：Wen-Xia Liu、Yun-Bao Jiang

  DOI：10.1021/jo702159r

  日期：2008.2.1

  N-acylthiourea is known to be unable to bind anions due to a strong intramolecular hydrogen bond (IHB). We show here that by inserting an amido group in the N‘-phenyl side the newly designed N-benzamido-N‘-benzoylthioureas, despite this IHB too, bind strongly to anions with binding constants on the order of 106−107 mol-1 L. Results suggest that potential anion receptors or organocatalysts could be developed

  ñ - （p二甲基氨基）苯甲酰基Ñ “-phenylthiourea作为ñ -acylthiourea已知是不能结合的阴离子由于强的分子内氢键（IHB）。我们在这里表明，通过在N'-苯基侧插入一个酰胺基，尽管有这种IHB，新设计的N-苯甲酰胺基-N'-苯甲酰硫脲也能以10 6 -10 7 mol的结合常数牢固地与阴离子结合- 1个L.结果表明，潜在的阴离子受体或有机催化剂可能具有广泛的结构多样性这一框架的基础上进行开发。
• Quinoline and quinazoline derivatives and drugs containing the same
  申请人：——

  公开号：US20040132727A1

  公开（公告）日：2004-07-08

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: 1 wherein R 1 and R 2 represent hydrogen, alkyl or the like; R 3 , R 4 , R 5 and R 6 represent hydrogen, halogen, alkyl, alkoxy or the like; R 11 and R 12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R 3 , R 4 , R 5 and R 6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R 19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了一些化合物，可用于治疗由PDGF受体自磷酸化介导的疾病，特别是可抑制新内膜形成肥大的化合物。这些化合物由式（I）或其药理学上可接受的盐或溶剂表示：1其中R1和R2表示氢，烷基或类似物；R3、R4、R5和R6表示氢，卤素，烷基，烷氧基或类似物；R11和R12表示氢，烷基，烷基羰基或类似物；而A表示公式（i）到（x）中的任意一个，但其中R3、R4、R5和R6表示氢，A表示组（v）其中u为0（零）且R19表示苯基，可选地被卤素，烷基或烷氧基取代的化合物被排除。
• QUINOLINE AND QUINAZOLINE DERIVATIVES AND DRUGS CONTAINING THE SAME
  申请人：KIRIN BEER KABUSHIKI KAISHA

  公开号：EP1243582A1

  公开（公告）日：2002-09-25

  There are provided compounds which can be used in the treatment of diseases mediated by the autophosphorylation of a PDGF receptor, specifically, compounds which can inhibit neointima formation hypertrophy. The compounds are those represented by formula (I) or pharmacologically acceptable salts or solvates thereof: wherein R1 and R2 represent hydrogen, alkyl or the like; R3, R4, R5, and R6 represent hydrogen, halogen, alkyl, alkoxy or the like; R11 and R12 represent hydrogen, alkyl, alkylcarbonyl or the like; and A represents any one of formulae (i) to (x), provided that compounds wherein R3, R4, R5 and R6 represent hydrogen and A represents group (v) wherein u is 0 (zero) and R19 represents phenyl optionally substituted by halogen, alkyl, or alkoxy are excluded.

  提供了可用于治疗由 PDGF 受体自身磷酸化介导的疾病的化合物，特别是可抑制新内膜形成肥厚的化合物。这些化合物是式 (I) 所代表的化合物或其药理学上可接受的盐或溶液： 其中 R1 和 R2 代表氢、烷基或类似物；R3、R4、R5 和 R6 代表氢、卤素、烷基、烷氧基或类似物；R11 和 R12 代表氢、烷基、烷基羰基或类似物；A 代表式(i)至(x)中的任意一种，但不包括 R3、R4、R5 和 R6 代表氢且 A 代表基团(v)（其中 u 为 0（零）且 R19 代表任选被卤素、烷基或烷氧基取代的苯基）的化合物。
• Imrich, Jan; Kristian, Pavol; Podhradsky, Dusan, Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 8, p. 2334 - 2342
  作者：Imrich, Jan、Kristian, Pavol、Podhradsky, Dusan、Dzurilla, Milan

  DOI：——

  日期：——
• Li, Man-Lin; Zhang, You-Ming; Wei, Tai-Bao, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2007, vol. 46, # 3, p. 544 - 549
  作者：Li, Man-Lin、Zhang, You-Ming、Wei, Tai-Bao

  DOI：——

  日期：——