10-([(4,6-Dimethylpyrimidin-2-yl)thio]acetyl)-10H-phenothiazine , CAS No.305848-02-6

CAS: 305848-02-6 Cat. No.: D995639 Molecular Weight: 379.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)SCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42)C
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylethanone
• InChIKey: OPDQVFVHGUEYLL-UHFFFAOYSA-N
• INCHI: 1S/C20H17N3OS2/c1-13-11-14(2)22-20(21-13)25-12-19(24)23-15-7-3-5-9-17(15)26-18-10-6-4-8-16(18)23/h3-11H,12H2,1-2H3
• Molecular Weight: 379.500

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 Alkylarylthioethers Pyrimidines and pyrimidine derivatives Benzenoids 1,4-thiazines Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Alkylarylthioether - Para-thiazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - 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

• Molecular Weight: 379.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 379.081 Da
• Monoisotopic Mass: 379.081 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 473.000
• 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