2-(2-pyridylmethylthio)-5-(pyridine-4-yl)-1,3,4-oxadiazole | 197371-72-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(2-pyridylmethylthio)-5-(pyridine-4-yl)-1,3,4-oxadiazole
• 英文别名: 5-(4-pyridyl)-2-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole；4-[5-(2-picolylsulfanyl)-1,3,4-oxadiazole-2-yl]-pyridine；2-(2-pyridylmethylthio)-5-(4-pyridyl)-1,3,4-oxadiazole；pmtpo；2-((Pyridin-2-ylmethyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole；2-pyridin-4-yl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
• CAS: 197371-72-5
• 化学式: C₁₃H₁₀N₄OS
• 分子量: 270.315
• InChiKey: MGIRGPYJBSBJDW-UHFFFAOYSA-N

物化性质

• 沸点：
  480.7±55.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  90
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cadmium(II) nitrate tetrhydrate 、 2-(2-pyridylmethylthio)-5-(pyridine-4-yl)-1,3,4-oxadiazole 、 potassium thioacyanate 以 甲醇 、 水 、 乙腈 为溶剂， 以34%的产率得到catena-poly[[bis[5-(4-pyridyl-κN)-2-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole]cadmium(II)]-di-μ-thiocyanato-κ(2)N:S;κ(2)S,N]
  参考文献：
  名称：

  catena-Poly[[bis[5-(4-pyridyl-κN)-2-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole]cadmium(II)]-di-μ-thiocyanato-κ²N:S;κ²S:N]

  摘要：

  The title compound, [Cd( NCS)(2)(C13H10N4OS)(2)](n), contains SCN- anions acting as end-to-end bridging ligands which utilize both S and N atoms to link cadmium(II) centers into one-dimensional double chains. The multidentate 5-(4-pyridyl)2-( 2-pyridylmethylsulfanyl)-1,3,4-oxadiazole ligands behave as monodentate terminal ligands, binding metal centers only through the N atoms of the 4-pyridyl groups. Two types of eight-membered rings are formed by two SCN- anions bridging Cd II centers, viz. planar and chair conformation, which are alternately disposed along the same chain. Finally, chains de ne a two-dimensional array through two different interchain pi-pi stacking interactions.

  DOI：

  10.1107/s0108270107046288
• 作为产物：
  描述：

  2-氯甲基吡啶盐酸盐 、 potassium 4-pyridinyldithiocarbazate 以 乙醇 为溶剂， 以70%的产率得到2-(2-pyridylmethylthio)-5-(pyridine-4-yl)-1,3,4-oxadiazole
  参考文献：
  名称：

  4-[5-(2-吡啶甲基硫烷基)-1,3,4-恶二唑-2-基]-吡啶的合成、结构表征、DFT、荧光和氧化还原行为

  摘要：

  本文的有效实验内容报道了新的1,3,4-恶二唑衍生物4-[5-(2-甲基吡啶硫烷基)-1,3,4-恶二唑-2-基]-吡啶(pop)的合成。在含有 N'-(吡啶-4-羰基)-肼碳二硫代酸钾的环化反应中在 2-吡啶甲酰氯存在下进行。合成的化合物 pop 已通过元素分析、UV-vis.、红外、NMR 和 X 射线衍射数据表征，其在具有空间群 P-1 的三斜晶系​​中结晶。吡啶环和恶二唑环之间形成的二面角表明化合物中存在的所有环彼此是平面的。一项电化学研究表明，化合物 pop 表现出可归因于单电子转移反应的可逆氧化还原过程。分子间CH•••N 氢键和π∙∙∙π 相互作用为化合物pop 的结构提供了稳定性。与 Hirshfeld 表面分析相关的指纹图清楚地表明，通过红点存在两种弱相互作用 N•••HC 和 S•••C。Co的荧光光谱2+、Cr 2+、Cu 2+、Cd 2 +、 Hg 2+和Zn 2+离子与pop

  DOI：

  10.1016/j.molstruc.2021.131637

文献信息

• COMPOUNDS FOR THE TREATMENT OF TUBERCULOSIS
  申请人：THE BROAD INSTITUTE, INC.

  公开号：US20160031870A1

  公开（公告）日：2016-02-04

  Disclosed are compounds that can be used for treating tuberculosis.

  本发明涉及用于治疗结核病的化合物。
• Compounds for the treatment of tuberculosis
  申请人：THE BROAD INSTITUTE, INC.

  公开号：US10301294B2

  公开（公告）日：2019-05-28

  Disclosed are compounds that can be used for treating tuberculosis.

  所公开的是可用于治疗结核病的化合物。
• Synthesis, Crystal Structure and Characterizations of Zn (II) Complex with pmtpo and NCS⁻(Pmtpo = 2-(2-pyridylmethylthio)-5-(4-pyridyl)-1,3,4-oxadiazole)
  作者：E. Ye、Ben-Lai Wu、Yun-Yin Niu、Hong-Yun Zhang

  DOI：10.1080/15533170802440888

  日期：2008.11.7

  The reaction of zinc(II) sulfate with ligand pmtpo and KSCN gave rise to a supramolecular complex, [Zn(pmtpo)2(NCS)2], (Pmtpo = 2-(2-pyridylmethylthio)-5-(4-pyridyl)-1,3,4-oxadiazole), which was characterized by X-ray diffraction analysis, UV and IR spectra. This complex is crystallized in a monoclinic space group C2/c and in the complex crystal structure, the center Zn(II) ion has a tetrahedron coordination environment. The structure is extended by weak (4-pyridyl)C-HSCN- hydrogen bonding and two-sorted weak - packing interactions. The fluorescent property and thermal stability of the complex are researched.
• Syntheses, Crystal Structures, and Characterizations of Allomerism Complexes of Co(II) and Ni(II) with Pmtpo and NCS⁻ (Pmtpo = 2-(2-pyridylmethylthio)-5-(4-pyridyl)-1,3,4-Oxadiazole)
  作者：Ben-Lai Wu、E. Ye、Yun-Yin Niu、Hong-Yun Zhang

  DOI：10.1080/15533170902772842

  日期：2009.3.26

  Self-assembly of ligands pmtpo and KSCN with cobalt(II) sulfate and nickel(II) sulfate gave rise to supramolecular complexes, [Co(pmtpo)2(NCS)2(H2O)2] 2CH3OH (1) and [Ni(pmtpo)2(NCS)2 (H2O)2] 2CH3OH (2), (Pmtpo = 2-(2-pyridylmethylthio)-5-(4-pyridyl)-1,3,4-oxadiazole), respectively. Both compounds crystallizing in a triclinic space group P-1 are allomerism and their crystal structures are characterized by X-ray diffraction analyses and UV and IR spectra. Co(II) or Ni(II) center has CoN4O2 (or NiN4O2) coordination environment. The crystal structures of 1 and 2 are 3D supramolecular frameworks assembled through complicated hydrogen bondings and - packing interactions, with methanol molecules being hosted as guests in lattices. The fluorescent and thermal properties of 1 and 2 are researched.
• [EN] COMPOUNDS FOR THE TREATMENT OF TUBERCULOSIS<br/>[FR] COMPOSÉS POUR LE TRAITEMENT DE LA TUBERCULOSE
  申请人：BROAD INST INC

  公开号：WO2014165090A1

  公开（公告）日：2014-10-09

  Disclosed are compounds that can be used for treating tuberculosis.