methyl 2-[(10H-phenothiazin-10-ylcarbonyl)amino]benzoate , CAS No.355430-70-5

CAS: 355430-70-5 Cat. No.: M973706 Molecular Weight: 376.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CC=C1NC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
• IUPAC Name: methyl 2-(phenothiazine-10-carbonylamino)benzoate
• InChIKey: SEFPOGFGLQJCNQ-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O3S/c1-26-20(24)14-8-2-3-9-15(14)22-21(25)23-16-10-4-6-12-18(16)27-19-13-7-5-11-17(19)23/h2-13H,1H3,(H,22,25)
• Molecular Weight: 376.400

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: Diarylthioethers N-phenylureas Benzoic acid esters Benzoyl derivatives 1,4-thiazines Vinylogous amides Methyl esters Ureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Benzoate ester - N-phenylurea - Benzoic acid or derivatives - Aryl thioether - Benzoyl - Para-thiazine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Methyl ester - Carboxylic acid ester - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Thioether - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - 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: 376.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 376.088 Da
• Monoisotopic Mass: 376.088 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 536.000
• 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