1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole | 610278-85-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole
• 英文别名: 1,5-diamino-4-(1,3-benzothiazol-2-yl)-2H-pyrrol-3-one
• CAS: 610278-85-8
• 化学式: C₁₁H₁₀N₄OS
• mdl: MFCD03653127
• 分子量: 246.293
• InChiKey: ISXFCBGUIYXQAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  85.24
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  nickel(II) acetate tetrahydrate 、 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以59%的产率得到[Ni(1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole(1-))2]
  参考文献：
  名称：

  Novel 3d-metal complexes with 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole: Synthesis, spectroscopic and structural investigations

  摘要：

  A series of new 3d-metal complexes have been prepared by the reaction of M(CH(3)COO)(2) (M Zn(II), Co(II), Ni(II)) and 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole (HL) in a methanol (3) or a methanol/dmf (1, 2) medium. All the complexes have been studied by elemental analyses, electronic and IR spectroscopies. The zinc(II) complex 1 and the ligand HL have been investigated using the method of (1)H NMR-spectroscopy at various temperatures. The disappearance of the signal from one proton of the amino group H(5) in the spectrum of complex 1 confirmed the existence of the ligand in the deprotonated form. According to the data of the (1)H NMR-spectroscopy, the ligand HL is coordinated to zinc(II) through the nitrogen atom of the deprotonated amino group and the nitrogen atom of the benzothiazole substituent. These data are in agreement with X-ray structural studies for the ligand HL and the zinc(II) complex 1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.01.015
• 作为产物：
  描述：

  2-(苯并[d]噻唑-2-基)-4-氯-3-氧代丁腈 在 肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以85%的产率得到1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole
  参考文献：
  名称：

  Novel 3d-metal complexes with 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole: Synthesis, spectroscopic and structural investigations

  摘要：

  A series of new 3d-metal complexes have been prepared by the reaction of M(CH(3)COO)(2) (M Zn(II), Co(II), Ni(II)) and 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole (HL) in a methanol (3) or a methanol/dmf (1, 2) medium. All the complexes have been studied by elemental analyses, electronic and IR spectroscopies. The zinc(II) complex 1 and the ligand HL have been investigated using the method of (1)H NMR-spectroscopy at various temperatures. The disappearance of the signal from one proton of the amino group H(5) in the spectrum of complex 1 confirmed the existence of the ligand in the deprotonated form. According to the data of the (1)H NMR-spectroscopy, the ligand HL is coordinated to zinc(II) through the nitrogen atom of the deprotonated amino group and the nitrogen atom of the benzothiazole substituent. These data are in agreement with X-ray structural studies for the ligand HL and the zinc(II) complex 1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.01.015

文献信息

• Novel 3d-metal complexes with 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole: Synthesis, spectroscopic and structural investigations
  作者：Sergiy O. Nikitin、Rostyslav D. Lampeka、Yulian M. Volovenko、Gennady V. Palamarchuk、Oleg V. Shishkin

  DOI：10.1016/j.poly.2010.01.015

  日期：2010.3

  A series of new 3d-metal complexes have been prepared by the reaction of M(CH(3)COO)(2) (M Zn(II), Co(II), Ni(II)) and 1,2-diamino-3-(2-benzothiazolyl)-4(5H)-ketopyrrole (HL) in a methanol (3) or a methanol/dmf (1, 2) medium. All the complexes have been studied by elemental analyses, electronic and IR spectroscopies. The zinc(II) complex 1 and the ligand HL have been investigated using the method of (1)H NMR-spectroscopy at various temperatures. The disappearance of the signal from one proton of the amino group H(5) in the spectrum of complex 1 confirmed the existence of the ligand in the deprotonated form. According to the data of the (1)H NMR-spectroscopy, the ligand HL is coordinated to zinc(II) through the nitrogen atom of the deprotonated amino group and the nitrogen atom of the benzothiazole substituent. These data are in agreement with X-ray structural studies for the ligand HL and the zinc(II) complex 1. (C) 2010 Elsevier Ltd. All rights reserved.