C20H15NO2S

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H15NO2S/c1-2-23-19-18(17(22)14-13-15-9-5-3-6-10-15)24-20(21-19)16-11-7-4-8-12-16/h3-12H,2H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOc1nc(sc1C(=O)C#Cc1ccccc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34387 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 123.5 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000287 | fluorescence spectroscopy (fluorimetry) CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS) CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本数据集涉及一种与某分子[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C20H15NO2S/c1-2-23-19-18(17(22)14-13-15-9-5-3-6-10-15)24-20(21-19)16-11-7-4-8-12-16/h3-12H,2H2,1H3；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：CCOc1nc(sc1C(=O)C#Cc1ccccc1)c1ccccc1；以及IUPAC名称（IUPAC name）[cheminf_000107]：（原文未提供具体名称）。该物理化学实体（physical chemical entity）[CHEBI_24431]包含一种组分溶剂（component solvent）[CHEBI_46787]，其可通过规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]表征：（原文未提供该溶剂的具体SMILES字符串）。该物理化学实体（physical chemical entity）[CHEBI_24431]在科研数据仓库chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-34387。该物理化学实体（physical chemical entity）[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]表征：熔点描述符（melting point descriptor）[CHEMINF_000256]：123.5 ℃；沸点描述符（boiling point descriptor）[CHEMINF_000257]：（原文未提供具体数值）；折射率描述符（refractive index descriptor）[CHEMINF_000253]：（原文未提供具体数值）。该物理化学实体（physical chemical entity）[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：CHMO:0000593 | 氢核磁共振波谱（1H NMR）；CHMO:0000595 | 碳核磁共振波谱（13C NMR）；CHMO:0000630 | 红外吸收光谱（IR）；CHMO:0000287 | 荧光光谱法（荧光分析法）；CHMO:0000292 | 紫外-可见分光光度法（UV-VIS）；CHMO:0000796 | 高效液相色谱-质谱联用法（HPLC-MS）。该物理化学实体（physical chemical entity）[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其对应样本编号为：所用本体包括：CHEBI——生物兴趣化学实体本体（Chemical Entities of Biological Interest）；CHEMINF——化学信息本体（即针对化学实体的信息实体）；CHMO——化学方法本体（Chemical Methods Ontology）；OBI——生物医学调查本体（Ontology for Biomedical Investigations）