1,3-bis({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino})urea | 141406-97-5

• 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: 1,3-bis({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino})urea
• CAS: 141406-97-5；1452579-98-4
• 化学式: C₁₇H₁₂N₆O₃
• 分子量: 348.321
• InChiKey: PWNGLFHOIXYHMH-UHFFFAOYSA-N

物化性质

• 密度：
  1?+-.0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  127.54
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  碳酰肼 、 靛红 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 0.03h， 以82%的产率得到1,3-bis({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino})urea
  参考文献：
  名称：

  Microwave Assisted Synthesis, Characterization of Some New Isatin and Thiophene Derivatives as Cytotoxic and Chemopreventive Agents

  摘要：

  In obtaining some new cytotoxic and chemopreventive agents with potent antiproliferative activity against cancer cells, a series of new beta-isatin aldehyde-N,N'-thiocarbohydrazone, bis-beta-isatin thiocarbohydrazones, bis-beta-isatin carbohydrazones, N,2-bis(thiophen-2-ylmethylidene) thiocarbohydrazone and N,2-bis(thiophen-2-ylmethylidene) carbohydrazone derivatives was synthesized by microwave oriented reaction and evaluated for their in vitro cytotoxic activity. The newly synthesized compounds were characterized based on spectral (FT-IR, NMR, MS) analyses. The inhibitory effects of synthesized compounds on the proliferation of murine leukemia cells (L1210), human T-lymphocyte cells (CEM) and human cervix carcinoma cells (HeLa) were assayed by using MTT assay. The compounds were also tested for their inhibitory effects on Epstein-Barr virus early antigen (EBV-EA) activation induced by 12-O-tetradecanoylphorbol-13-acetate (TPA). In vitro evaluation of these schiff bases revealed mild to moderate cytotoxic activity in a dose dependent manner. The results of the in vitro inhibitory activities of synthetic compounds against EBV-EA activation with IC50 ranges from 485-535 (mol ratio/32pmol/TPA). Chlorine group containing derivatives did not show increased inhibitory activity against tumor promoter TPA induction. Sulphur containing derivatives also did not show a high inhibitory potency in this system.

  DOI：

  10.2174/157018012804586950

文献信息

• Synthesis of thiocarbohydrazide and carbohydrazide derivatives as possible biologically active agents
  作者：Kiran Gangarapu、Sarangapani Manda、Anvesh Jallapally、Sreekanth Thota、Subhas S. Karki、Jan Balzarini、Erik De Clercq、Harukuni Tokuda

  DOI：10.1007/s00044-013-0684-3

  日期：2014.2

  AbstractA series of new β-isatin aldehyde-N,N′-thiocarbohydrazone, bis-β-isatin thiocarbohydrazones, bis-β-isatin carbohydrazones was synthesized by condensation of 5-substituted isatin with thiocarbohydrazide or carbohydrazide. The chemical structures of the newly synthesized compounds were confirmed by FT-IR, 1H NMR, and mass spectral analysis. The synthesized compounds were evaluated for in vitro antiviral

  摘要5-取代靛红与硫代卡巴肼或碳酰肼缩合合成了一系列新的β-靛红醛-N、N′-硫代羰腙、双-β-靛红硫代羰腙、双-β-靛红羰腙。新合成化合物的化学结构经FT-IR、1 H NMR和质谱分析证实。评估了合成的化合物对各种 DNA 和 RNA 病毒株的体外抗病毒活性，但与参考化合物相比显示出中等的抗病毒活性。在所有化合物中，6c在两阶段小鼠皮肤致癌试验中表现出最高的化学预防活性。 图形概要
• Spectroscopic and theoretical studies on some carbohydrazone complexes and evaluation of their biological potency, catalytic, and ionophore activities
  作者：Adel M. Younis、Tawfik H. Rakha、Mohammed M. El-Gamil、Gaber M. Abu El-Reash

  DOI：10.1016/j.molstruc.2021.131110

  日期：2021.12

  photovoltaic features of the complexes. ESR spectrum of Cu2+ complex pointed out the existence of the last electron in dz2 ground orbital verifying its distorted (compressed) octahedral structure. A study of electrochemical behavior for Co2+ ions in the presence and absence of the ligand reinforced the successful condensation between Co2+ ions and the ligand. Pd2+ complex was investigated for its action

  在这项工作中，合成了碳腙靛红配体 (H 3 L) 的Co 2+、Ni 2+、Cu 2+、Pd 2+和 UO 2 2+配合物，并通过各种物理化学方法（元素分析、磁性和摩尔电导测量，以及 IR、NMR、UV-vis、PXRD、GC-MS 和 ESR 光谱研究）。Ʌ m的低值表明配合物的非电解性质。使用 DFT 优化识别建议的几何形状。测量降解阶段的热降解和动力学参数。评估了光学带隙能量，它们的值暗示了复合物的光伏特征。Cu 2+ 配合物的ESR谱指出d z 2地面轨道中最后一个电子的存在，证实了其扭曲（压缩）的八面体结构。对配体存在和不存在时Co 2+离子电化学行为的研究加强了 Co 2+离子与配体之间的成功缩合。钯2+研究了复合物在有机偶氮染料氧化降解中的作用，并表现出令人鼓舞的活性。研究了一种基于 Nˊ, 2-bis(Z)-2-oxoindolin-3-ylidene)hydrazine-1-carbohydrazide
• Iron(III), copper(II), cadmium(II), and mercury(II) complexes of isatin carbohydrazone Schiff base ligand (H ₃ L): Synthesis, characterization, X‐ray diffraction, cyclic voltammetry, fluorescence, density functional theory, biological activity, and molecular docking studies
  作者：Adel M. Younis、Mohammed M. El‐Gamil、Tawfik H. Rakha、Gaber M. Abu El‐Reash

  DOI：10.1002/aoc.6250

  日期：2021.7

  of the H3L ligand and its metal complexes were optimized using the DMol3 tool in the material studio package. The ligand behaves as binegative N2O3 pentadentate in [Fe(HL)(Cl)]·2H2O complex, mononegative N2O3 pentadentate in [Cu(H2L)(OAc)]·2H2O complex, mononegative N2O tridentate in [Cd(H2L)2]·H2O complex, and finally, neutral N2 bidentate in [Hg(H3L)(Cl)2]·2H2O complex. Coats–Redfern and Horowitz–Metzger

  一系列过渡金属 Fe(III)、Cu(II)、Cd(II) 和 Hg(II)，与N ',2-bis(( Z )-2-oxoindolin-3-ylidene)hydrazine络合物-1 碳酰肼 (H 3 L) 配体已被合成，并基于其光谱分析（傅立叶变换红外 [FT-IR]、1 H 核磁共振 (NMR) 和13 C NMR、UV-可见光）阐明了它们的结构。UV-Vis)、电子自旋共振 (ESR)、粉末 X 射线衍射 [XRD] 和质谱)、元素分析、电导和磁化率测量。使用 DMol 3优化了 H 3 L 配体及其金属配合物的结构材料工作室包中的工具。配位体表现为binegativeñ 2 ö 3五齿中的[Fe（HL）（CL）]·2H 2 O复合，mononegativeÑ 2 ö 3五齿在[铜（H 2 L）（OAC）]·2H 2 O复合，[Cd(H 2 L) 2 ]·H 2 O 复合物中的单负
• El-Reash, G. M. Abu; Ibrahim, K. M.; Taha, F. I., Bulletin de la Societe Chimique de France, 1991, # 6, p. 846 - 849
  作者：El-Reash, G. M. Abu、Ibrahim, K. M.、Taha, F. I.、Feteih, N. A.

  DOI：——

  日期：——