isatin 3-hexamethyleneiminylthiosemicarbazone | 6452-36-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: isatin 3-hexamethyleneiminylthiosemicarbazone
• 英文别名: N'-(2-oxoindol-3-yl)azepane-1-carbothiohydrazide
• CAS: 6452-36-4
• 化学式: C₁₅H₁₈N₄OS
• mdl: MFCD07656910
• 分子量: 302.4
• InChiKey: HCKBGIKKVFWEOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  56.73
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  isatin 3-hexamethyleneiminylthiosemicarbazone 、 镉 以 乙腈 为溶剂， 以87%的产率得到cadmium(II)(isatin 3-hexamethyleneiminylthiosemicarbazonate2)2
  参考文献：
  名称：

  Spectral and structural studies of metal complexes of isatin 3-hexamethyleneiminylthiosemicarbazone prepared electrochemically

  摘要：

  Cobalt(II), nickel (II), copper(II), zinc(II), cadmium(II) and lead(II) complexes of isatin 3-hexamethyleneiminylthiosemicarbazone, [M(Ishexim)(2)](5), as well as a thallium(I) complex, [T1(Ishexim)], have been prepared by electrochemical synthesis. The crystal structures of [Zn(Ishexim)(2)] and [Pb(Ishexim)(2)] have been solved, and the metal complexes have been characterized by their H-1 and C-13 NMR, IR, UV-Vis and mass spectra. Coordination of the Ishexim anions is via the imine nitrogen and thiolato sulfur atoms with evidence for weak interaction of the amide oxygen with the isatin portion of the ligand. (C) 2000 Elsevier Science Ltd All rights reserved.

  DOI：

  10.1016/s0277-5387(00)00383-1

文献信息

• Synthetic and spectroscopic investigations of N(4)-substituted isatin thiosemicarbazones and their copper(II) complexes
  作者：Gordon A. Bain、Douglas X. West、Jacqueline Krejci、Jesús Valdés-s-Martinez、Simón Hernández-Ortega、Rubén A. Toscano

  DOI：10.1016/s0277-5387(96)00323-3

  日期：1997.1

  A series of N(4)-substituted thiosemicarbazones of isatin were synthesized and their copper(II) complexes prepared from copper(II) chloride. X-ray crystal structures of two of the thiosemicarbazones, isatin 3-(hexamethylenimylthiosemicarbazone) and isatin 3-(N(4)-ethylthiosemicarbazone), have been solved and are compared with a previously published structure of isatin 3-(N(4)-p-tolythiosemicarbazone). The coordination chemistry of the copper(II) complexes of these and other isatin thiosemicarbazones is reported and discussed. Copyright (C) 1996 Elsevier Science Ltd
• Methods for the Identification and Use of Compounds Suitable for the Treatment of Drug Resistant Cancer Cells
  申请人：Szakacs Gergely

  公开号：US20080214606A1

  公开（公告）日：2008-09-04

  The present invention relates to novel methods for the identification of compounds useful for the treatment of drug resistance, and to novel treatment methods using the identified compounds.