2-(1H-Pyrazol-5-yl)-10H-phenothiazine , CAS No.63285-55-2

CAS: 63285-55-2 Cat. No.: H1047489 Molecular Weight: 265.34 PubChem CID: 12358120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C4=CC=NN4
• IUPAC Name: 2-(1H-pyrazol-5-yl)-10H-phenothiazine
• InChIKey: FNWWCIGZVBAOTH-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3S/c1-2-4-14-12(3-1)17-13-9-10(5-6-15(13)19-14)11-7-8-16-18-11/h1-9,17H,(H,16,18)
• Isomeric SMILES: C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C4=CC=NN4
• PubChem CID: 12358120
• Molecular Weight: 265.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Primary aromatic amines Benzenoids 1,4-thiazines Pyrazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Benzenoid - Primary aromatic amine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Thioether - Secondary amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 225-227
• Molecular Weight: 265.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 265.067 Da
• Monoisotopic Mass: 265.067 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1