N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole | 49635-31-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole
• 英文别名: 1-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-1H-benzoimidazol-2-ylamine；1-(5,6-dihydro-4H-1,3-thiazin-2-yl)benzimidazol-2-amine
• CAS: 49635-31-6
• 化学式: C₁₁H₁₂N₄S
• 分子量: 232.309
• InChiKey: KNNZLRBWRZAADY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  81.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole 以 甲醇 为溶剂， 以31.6%的产率得到[NiCl2(N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole)2]
  参考文献：
  名称：

  Nickel(II) and zinc(II) complexes with N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole (BzTz): Synthesis, spectral and structural characterization

  摘要：

  The reaction of nickel and zinc chlorides and nitrates with the ligand N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole (BzTz) leads to the formation of the new complexes: [NiCl2,(BzTz)21 (1), [Ni(NO3)(BzTZ)(2)(H2O) NO3) (2), [ZnCl2(BzTz)(2)] (3) and [Zn(NO3)(2)(BzTz)(2)] (4). They have been characterized by spectroscopic methods (electronic, infrared and NMR) and magnetic susceptibility measurements. Additionally, the crystal structures of the complexes 1 and 3 have been determined by X-ray single-crystal diffraction. The ligand exhibits the N-benzimidazole coordination mode on interacting with the metal centers. The X-ray structure of the complexes 1 and 3 reveals a distorted tetrahedral coordination geometry around the metal center, with the metallic atoms coordinated to two chlorine atoms and two benzimidazole nitrogen atoms. These two complexes are isostructural, crystallizing in the monoclinic system and Cc space group. In complex 2 the geometry around the nickel atom could be described as a distorted octahedron whereas in case of complex 4 the zinc atom is in a distorted tetrahedral environment. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.02.016
• 作为产物：
  描述：

  2-氨基苯并咪唑 、 3-异硫氰酸溴丙酯 生成 N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole
  参考文献：
  名称：

  A General Synthesis of (4,5-Dihydrothiazol-2-yl)-Heterocyclics

  摘要：

  DOI：

  10.1055/s-1976-24043

文献信息

• Cobalt(II) and cadmium(II) metal complexes of a 2-aminobenzimidazole-thiazine derivative ligand. Synthesis, characterization and X-ray structure determinations
  作者：F.J. Barros-García、A. Bernalte-García、F. Luna-Giles、M.A. Maldonado-Rogado、E. Viñuelas-Zahínos

  DOI：10.1016/j.poly.2005.05.011

  日期：2005.9

  The characterization of N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole (BzTz) has been carried out by means of physical measurements and single X-ray diffraction. This ligand possesses three potential donor nitrogen atoms in its structure. Contrary to what was expected, BzTz acts as a monodentate ligand through nitrogen atom of benzimidazole ring. Moreover, the metal complexes [COCl2(BzTz)(2)] and [CdCl2(BzTz)(2)] have been prepared and characterized by a variety of physico-chemical techniques. Likewise, the structures have been determined by X-ray diffraction. The environment around the cobalt(II) and cadmium(II) atoms may be described as a distorted tetrahedral geometry with the metallic atom coordinated to two chlorine atoms, and two benzimidazole nitrogen atoms. (c) 2005 Elsevier Ltd. All rights reserved.