2-ethyl-3-[(2,3-dimethyl-1-phenyl-2,5-dihydro-5-oxo-1H-pyrazol-4-ylamino)(phenyl)methylene]-4-oxo-1,2,3,4-tetrahydro-1-6,2-benzothiazine 1,1-dioxide | 748134-61-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-ethyl-3-[(2,3-dimethyl-1-phenyl-2,5-dihydro-5-oxo-1H-pyrazol-4-ylamino)(phenyl)methylene]-4-oxo-1,2,3,4-tetrahydro-1-6,2-benzothiazine 1,1-dioxide
• CAS: 748134-61-4
• 化学式: C₂₈H₂₆N₄O₄S
• 分子量: 514.605
• InChiKey: KVQHTMHVERYXQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.17
• 重原子数：
  37.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  93.41
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-ethyl-3-[(2,3-dimethyl-1-phenyl-2,5-dihydro-5-oxo-1H-pyrazol-4-ylamino)(phenyl)methylene]-4-oxo-1,2,3,4-tetrahydro-1-6,2-benzothiazine 1,1-dioxide 、 nickel(II) acetate tetrahydrate 以 甲醇 为溶剂， 以88%的产率得到nickel(II) di(2-ethyl-3-[(2,3-dimethyl-1-phenyl-2,5-dihydro-5-oxo-1H-pyrazol-4-ylamino)(phenyl)methylene]-4-oxo-1,2,3,4-tetrahydro-1-6,2-benzothiazine 1,1-dioxide) complex
  参考文献：
  名称：

  New β-aminovinylketonates with annealated 1,2-benzothiazine-1,1-dioxide fragment

  摘要：

  New beta-aminovinylketones with heterocyclic 1,2-benzothiazine-1,1-dioxide and antipyrine moieties (LH) and their 3d-metal (Co-II, Ni-II, Cu-II, Zn-II) chelates have been synthesized. Two types of chelates can be obtained based on the coordination of the LH ligand, depending when an available carbonyl (C=O) group of the antipyrine fragment is coordinated (M = Co, Ni) or not (M = Cu) to the metal center. The molecular structure of compound 5b was obtained by X-ray diffraction, indicating that the ligand 2b forces the complex to adopt a highly distorted tetracoordinate square planar structure. Details on the synthesis and characterization of these complexes are discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2004.04.020

文献信息

• β-Aminovinyl ketonates with heterocyclic fragments
  作者：E. L. Anpilova、O. Yu. Korshunov、A. V. Bicherov、A. S. Burlov、G. S. Borodkin、V. G. Zaletov、I. E. Uflyand、A. D. Garnovskii

  DOI：10.1007/s11176-005-0062-z

  日期：2004.10

  β-Aminovinyl ketones containing heterocyclic fragments (tetrahydro-1-6,2-benzothiazine 1,1-dioxide and 2,3-dimethyl-1-phenyl-2,5-dihydro-1H-pyrazole-5-one) (LH) and their complexes with 3d-metals (CoII, NiII, CuII, and ZnII) were synthesized. The obtained ligands give rise to two types of ML2 chelates with coordinated (coordination number 6; Co, Ni, Zn) and uncoordinated carbonyl group in the pyrazole fragment (coordination number 5; Cu).

  合成了含有杂环片段（四氢-1-6,2-苯并噻嗪 1,1-二氧化物和 2,3-二甲基-1-苯基-2,5-二氢-1H-吡唑-5-酮）（LH）的 β-氨基乙烯酮及其与 3d 金属（CoII、NiII、CuII 和 ZnII）的配合物。所获得的配体产生了两种类型的 ML2 螯合物，它们在吡唑片段中分别具有配位（配位数 6；Co、Ni、Zn）和非配位羰基（配位数 5；Cu）。