2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine | 844841-60-7

• 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: 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine
• 英文别名: TdTz；N-(3,4-dichlorophenyl)-3-(5,6-dihydro-4H-1,3-thiazin-2-yl)-1,3-thiazolidin-2-imine
• CAS: 844841-60-7
• 化学式: C₁₃H₁₃Cl₂N₃S₂
• 分子量: 346.304
• InChiKey: WOICUSCEAWYHSE-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：

  2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine 、 zinc(II) chloride 以 乙醇 、 水 为溶剂， 以60%的产率得到dichloro[2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazin-κN-2-yl)thiazolidine]zinc(II)
  参考文献：
  名称：

  Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl2(TdTz)] [TdTz=2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine]

  摘要：

  The title zinc(II) complex, dichloro[2-(3,4-dichlorophenyl)imino-kappa N-N-(2-thiazin-kappa N-2-yl)thiazolidine]zinc(II), was synthesized in the form of small crystals unsuitable for structure determination by X-ray single-crystal diffractometry. It was therefore characterized firstly in the solid state by elemental analysis and infrared spectroscopy, and then its crystal structure was determined by X-ray powder diffractometry. The procedure followed to resolve the crystal structure used direct-space methods with a 'MonteCarlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of infrared spectroscopy and molecular mechanics. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the zinc(II) ion may e described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Zn-Cl(1) = 2.158(5) angstrom; Zn-Cl(2) = 2.145(4) angstrom], one imino nitrogen [Zn-N(3) = 2.237(4) angstrom] and one thiazine nitrogen [Zn-N(1) = 2.273(5) angstrom]. In addition, we also report in this study the crystal structure of the 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) ligand determined by X-ray single-crystal diffractometry. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.06.003

文献信息

• Synthesis and structural characterization of two bond isomer copper(II) complexes via molecular modeling coupled with X-ray powder diffractometry
  作者：A.M. Lozano-Vila、F. Luna-Giles、E. Viñuelas-Zahínos、F.L. Cumbrera、A.L. Ortiz、F.J. Barros-García

  DOI：10.1016/j.poly.2011.01.022

  日期：2011.4

  The reaction of the ambidentate ligand 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) with CuCl2 center dot 2H(2)O results in the formation of two new copper complexes, which has been characterized in the solid state by elemental analysis, UV-Vis-NIR diffuse reflectance, electron paramagnetic resonance (EPR) spectroscopy, magnetic measurements, infrared spectroscopy and X-ray powder diffraction. These studies have revealed that the two copper complexes are linkage isomers, which the metal atom is four-coordinated by two chloride ions and one ligand TdTz that act as a N,N bidentate ligand in one case and as a N,S bidentate ligand in the other one. (C) 2011 Elsevier Ltd. All rights reserved.
• Pseudotetrahedral cobalt(II) complexes with thiazoline and thiazine derivative ligands: synthesis and characterization
  作者：F.J. Barros-García、A. Bernalte-García、A.M. Lozano-Vila、F. Luna-Giles、E. Viñuelas-Zahínos

  DOI：10.1016/j.poly.2004.10.011

  日期：2005.1

  The cobalt(II) complexes dichloro[2-(3,4-dichlorophenyl)imino-kappaN-N-(2-thiazolin-kappaN-2-yl)thiazohdine]cobalt(II) (1) and dichloro[2-(3,4-dichlorophenyl)imino-kappaN-N-(2-thiazin-kappaN-2-yl)thiazolidine]cobalt(II) (2) have been isolated and characterized in the solid state by X-ray diffraction, elemental analysis, IR spectra, magnetic measurements and UV-Vis-NIR diffuse. reflectance spectroscopy. In both complexes, the environment around the cobalt(II) ion may be described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Co-Cl(1) = 2.213(1) Angstrom; Co-Cl(2) = 2.226(1) Angstrom], one imino nitrogen [Co-N(3) = 1.992(2) Angstrom] and one thiazoline nitrogen [Co-N(1) = 1.974(2) Angstrom] in complex 1 and to two chlorine atoms [Co-Cl(1) = 2.244(2) Angstrom; Co-Cl(2) = 2.226(1) Angstrom], one imino nitrogen [Co-N(3) = 1.970(4) Angstrom] and one thiazine nitrogen [Co-N(1) = 1.946(4) Angstrom] in complex 2. (C) 2004 Elsevier Ltd. All rights reserved.
• Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl2(TdTz)] [TdTz=2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine]
  作者：Fernando J. Barros-García、Álvaro Bernalte-García、Francisco L. Cumbrera、Ana M. Lozano-Vila、Francisco Luna-Giles、Juan J. Meléndez-Martínez、Ángel L. Ortiz

  DOI：10.1016/j.poly.2005.06.003

  日期：2005.10

  The title zinc(II) complex, dichloro[2-(3,4-dichlorophenyl)imino-kappa N-N-(2-thiazin-kappa N-2-yl)thiazolidine]zinc(II), was synthesized in the form of small crystals unsuitable for structure determination by X-ray single-crystal diffractometry. It was therefore characterized firstly in the solid state by elemental analysis and infrared spectroscopy, and then its crystal structure was determined by X-ray powder diffractometry. The procedure followed to resolve the crystal structure used direct-space methods with a 'MonteCarlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of infrared spectroscopy and molecular mechanics. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the zinc(II) ion may e described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Zn-Cl(1) = 2.158(5) angstrom; Zn-Cl(2) = 2.145(4) angstrom], one imino nitrogen [Zn-N(3) = 2.237(4) angstrom] and one thiazine nitrogen [Zn-N(1) = 2.273(5) angstrom]. In addition, we also report in this study the crystal structure of the 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) ligand determined by X-ray single-crystal diffractometry. (c) 2005 Elsevier Ltd. All rights reserved.