(E)-N-(1,3-benzothiazol-2-yl)-1-(1H-pyrrol-2-yl)methanimine

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/C12H9N3S/c1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9/h1-8,13H/b14-8+, and canonical SMILES descriptor[cheminf_000007]: c1ccc([nH]1)/C=N/c1nc2c(s1)cccc2, and by the IUPAC name[cheminf_000107]: (E)-N-(1,3-benzothiazol-2-yl)-1-(1H-pyrrol-2-yl)methanimine.

  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-36979

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 161.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

    CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)

    CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

  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