| 1416015-40-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1416015-40-1
• 化学式: C₁₄H₁₃Cl₃N₂OS
• 分子量: 363.695
• InChiKey: LWKDJMXTOYUXSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.67
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  45.75
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 作用下， 反应 0.5h， 生成 2-[3-(2-butyl-4-chloro-1H-imidazol-5-yl)-5-(2,5-dichlorothiophen-3-yl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
  参考文献：
  名称：

  Trisubstituted thiophene analogues of 1-thiazolyl-2-pyrazoline, super oxidase inhibitors and free radical scavengers

  摘要：

  Xanthine oxidase (XO) generates superoxide anions and H2O2 for the self-defence system of organism. Abnormal production of this superoxide's (reactive oxygen species) is responsible for a number of complications including inflammation, metabolic disorder, cellular aging, reperfusion damage, atherosclerosis and carcinogenesis. Series of novel trisubstituted thiophenyl-1-thiazolyl-2-pyrazoline libraries are synthesized containing 2,5-dichloro thiophene, 5-chloro-2-(benzylthio) thiophene and 5-chlorothiophene-2-sulphonamide, from chalcones in PEG-400 as green solvent. Superoxide (XO) inhibitory and free radical scavenging activities were also figured out with molecular modeling analysis, bearing in mind their possible future for super oxide inhibitor (Gout) therapeutics, compound 3k shows interesting superoxide inhibitory and free radical scavenger activity with IC50 = 6.2 mu M, in comparison with allopurinol. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.060

文献信息

• An efficient synthesis of isoxazoline libraries of thiophene analogs and its antimycobacterial investigation
  作者：Gajanan G. Mandawad、Rahul D. Kamble、Shrikant V. Hese、Rahul A. More、Rajesh N. Gacche、Kisan M. Kodam、Bhaskar S. Dawane

  DOI：10.1007/s00044-014-1016-y

  日期：2014.10

  AbstractSynthesis of novel thiophene substituted isoxazoline libraries is currently of high interest. Here, we have reported detailed syntheses of 2,5-dichlorothiophene, 5-chloro-2-(benzylthio)thiophene, and 5-chlorothiophene-2-sulphonamide substituted analogs of isoxazoline from chalcones catalyzed by NaOH in PEG-400 as green solvent. In vitro antimycobacterial and antimicrobial activity of newly

  摘要目前，新型噻吩取代的异恶唑啉文库的合成备受关注。在这里，我们已经报道了由NaOH在PEG-400中作为绿色溶剂催化的查耳酮合成2，5-二氯噻吩，5-氯-2-（苄硫基）噻吩和5-氯噻吩-2-磺酰胺取代的异恶唑啉类似物的详细信息。研究了新合成化合物的体外抗分枝杆菌和抗菌活性。化合物2j，2k和2l对结核分枝杆菌和其他测试的分枝杆菌菌株显示出优异的活性。化合物2a – 2c，2i对所有测试的细菌和真菌均显示出优异的活性。在本研究中合成的异恶唑啉支架可能对开发新型抗菌剂有用。 图形概要噻吩类似物异恶唑啉文库的有效合成及其抗分枝杆菌研究。