2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazolin-κN-2-yl)tetrahydro-1,3-thiazin | 1092822-13-3

• 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: 2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazolin-κN-2-yl)tetrahydro-1,3-thiazin
• 英文别名: 2-(3,4-dichlorophenyl)imine-N-(2-thiazolin-2-yl)tetrahydrothiazine；2-(3,4-dichlorophenyl)imino-N-(2-thiazolin-2-yl)tetrahydrothiazine；TzTn；N-(3,4-dichlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazinan-2-imine
• CAS: 1092822-13-3
• 化学式: C₁₃H₁₃Cl₂N₃S₂
• 分子量: 346.304
• InChiKey: GZWYKKVXDCOTMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  78.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  aqueous cadmium chloride 、 2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazolin-κN-2-yl)tetrahydro-1,3-thiazin 以 乙醇 、 水 为溶剂， 以71%的产率得到dichloro[2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazolin-κN-2-yl)tetrahydro-1,3-thiazin]cadmium(II)
  参考文献：
  名称：

  [CdCl2(TzTn)] [TzTn=2-(3,4-dichlorophenyl)imino-N-(2-thiazolin-2-yl)tetrahydro-1 的合成、光谱研究和晶体结构的 X 射线粉末衍射测定， 3-噻嗪]

  摘要：

  镉(II)配合物二氯[2-(3,4-二氯苯基)亚氨基-κN-N-(2-噻唑啉-κN-2-基)四氢-1,3-噻嗪]镉(II)的合成呈细粉状，具有小晶体，不适用于 X 射线单晶衍射法测定结构，因此用 X 射线粉末衍射法表征。为此，首先使用各种仪器技术（包括元素分析、FAB 质谱和红外光谱）分析分子结构，然后通过使用半经验量子化学模型的分子建模进行优化。从优化的分子中，使用“蒙特卡罗/平行回火”搜索算法在直接空间方法的方法论框架内解析晶体结构，然后使用 Rietveld 方法进行细化。发现标题化合物在三斜晶系中结晶，空间群为 ，不对称单元中有两个 C13H13Cl4CdN3S2 分子，晶胞尺寸如下：a = 13.558(4) A, b = 13.579(7) A, c = 10.117(4) A，α = 91.07(3)°，β = 95.44(3)°，γ = 93.03(3)°。还发现镉（II）

  DOI：

  10.1002/zaac.200700159

文献信息

• Synthesis and structural characterization of two new copper(II) complexes with thiazoline derivative ligands: Influence of the coordination on the phagocytic activity of human neutrophils
  作者：A.M. Lozano-Vila、F. Luna-Giles、E. Viñuelas-Zahínos、F.L. Cumbrera、A.L. Ortiz、F.J. Barros-García、A.B. Rodríguez

  DOI：10.1016/j.ica.2010.09.031

  日期：2011.1

  Two new copper(II) complexes dichloro[2-(3,4-dichlorophenyl)imine-kappa N-(2-thiazolin-kappa N-2-yl)thiazolidine] copper(II) [CuCl2(TdTn)] (1) and dichloro[2-(3,4-dichlorophenyl) imine-kappa N-(2-thiazolin-kappa N-2-yl)tetrahydrothiazine]copper(II) [CuCl2(TzTn)] (2) were synthesized, then characterized by elemental analysis, UV-Vis-NIR diffuse reflectance, electron paramagnetic resonance (EPR) spectroscopy, magnetic susceptibility, infrared spectroscopy, and finally their crystal structures determined by X-ray diffractometry. The structural determination of [CuCl2(TzTn)] (2) was made by conventional single-crystal diffractometry, whereas the procedure followed to resolve the crystal structure of [CuCl2(TdTn)] (1) by means powder diffractometry using direct-space methods with a 'Monte-Carlo/parallel tempering' search algorithm. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the copper(II) ion for both complexes can be described as having a distorted tetrahedral geometry, with the metallic atom coordinated with two chlorides, one imine nitrogen and one thiazoline nitrogen. The biological activity of the complexes, inorganic salt and their ligands has been evaluated by examining their phagocytic activity on human neutrophils. This activity enhances in the case of the samples treated with [CuCl2(TdTn)] (1) and [CuCl2(TzTn)] (2) with respect to the ones to which CuCl2, TdTn or TzTn was added. (C) 2010 Elsevier B. V. All rights reserved.