[6-(2-Thioxo-thiazolidine-3-carbonyl)-naphthalen-2-yl]-(2-thioxo-thiazolidin-3-yl)-methanone | 192654-74-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [6-(2-Thioxo-thiazolidine-3-carbonyl)-naphthalen-2-yl]-(2-thioxo-thiazolidin-3-yl)-methanone
• 英文别名: [6-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)naphthalen-2-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
• CAS: 192654-74-3
• 化学式: C₁₈H₁₄N₂O₂S₄
• 分子量: 418.585
• InChiKey: IWJGOFWMWQDOSF-UHFFFAOYSA-N

物化性质

• 沸点：
  618.5±65.0 °C(predicted)
• 密度：
  1.60±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.79
• 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：
  0.22
• 拓扑面积：
  40.62
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [6-(2-Thioxo-thiazolidine-3-carbonyl)-naphthalen-2-yl]-(2-thioxo-thiazolidin-3-yl)-methanone 在 4-二甲氨基吡啶 、 dimethyl sulfide borane 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 25.0h， 生成 1,5,16,20,24,35-Hexazaoctacyclo[18.18.10.17,11.110,14.126,30.129,33.140,44.143,47]tetrapentaconta-7(54),8,10,12,14(53),26(52),27,29,31,33(51),40(50),41,43,45,47(49)-pentadecaene
  参考文献：
  名称：

  Design, synthesis, and characterization of a novel hexa-azacyclophane and interactions with d(CGCA3T3GCG)2, ctDNA and T4DNA

  摘要：

  A novel polyazacyclophane hexa-amine (1) has been designed, synthesized and characterized by X-ray crystallography, H-1 NMR and fluorescence spectroscopy. 1 has the structural shape and disposition of charges complementary to the major groove of B-DNA. Acid dissociation constants for the protonated 1 were pK(a1)(D)= 4.8 and pK(a2)(D)= 8.5. Equilibrium constants for the binding of 1 to ctDNA and T4 DNA were 1.2 x 10(5) and 1.8 x 10(6), respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00501-2
• 作为产物：
  描述：

  2-巯基噻唑啉 、 2,6-萘二甲酰二氯 在 sodium hydride 作用下， 生成 [6-(2-Thioxo-thiazolidine-3-carbonyl)-naphthalen-2-yl]-(2-thioxo-thiazolidin-3-yl)-methanone
  参考文献：
  名称：

  Design, synthesis, and characterization of a novel hexa-azacyclophane and interactions with d(CGCA3T3GCG)2, ctDNA and T4DNA

  摘要：

  A novel polyazacyclophane hexa-amine (1) has been designed, synthesized and characterized by X-ray crystallography, H-1 NMR and fluorescence spectroscopy. 1 has the structural shape and disposition of charges complementary to the major groove of B-DNA. Acid dissociation constants for the protonated 1 were pK(a1)(D)= 4.8 and pK(a2)(D)= 8.5. Equilibrium constants for the binding of 1 to ctDNA and T4 DNA were 1.2 x 10(5) and 1.8 x 10(6), respectively. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00501-2