2-{2-oxo-2-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethyl}-1H-isoindole-1,3(2H)-dione , CAS No.352016-78-5

CAS: 352016-78-5 Cat. No.: O988209 Molecular Weight: 454.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F
• IUPAC Name: 2-[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl]isoindole-1,3-dione
• InChIKey: BHIAYYZJURJDGM-UHFFFAOYSA-N
• INCHI: 1S/C23H13F3N2O3S/c24-23(25,26)13-9-10-19-17(11-13)28(16-7-3-4-8-18(16)32-19)20(29)12-27-21(30)14-5-1-2-6-15(14)22(27)31/h1-11H,12H2
• Molecular Weight: 454.400

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: Phthalimides Diarylthioethers Alpha amino acids and derivatives Isoindoles 1,4-thiazines Benzenoids N-substituted carboxylic acid imides Tertiary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Phthalimide - Diarylthioether - Alpha-amino acid or derivatives - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Aryl thioether - Para-thiazine - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Thioether - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - 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: 454.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 454.06 Da
• Monoisotopic Mass: 454.06 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 767.000
• 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