3-(Dimethylamino)-1-(10H-phenothiazin-2-YL)-2-propen-1-one - ≥95% , CAS No.63285-46-1

CAS: 63285-46-1 Cat. No.: D989468 Molecular Weight: 296.39 PubChem CID: 12358122

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
• IUPAC Name: (E)-3-(dimethylamino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
• InChIKey: ILKTVWQCXKZWMR-MDZDMXLPSA-N
• INCHI: 1S/C17H16N2OS/c1-19(2)10-9-15(20)12-7-8-17-14(11-12)18-13-5-3-4-6-16(13)21-17/h3-11,18H,1-2H3/b10-9+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2
• PubChem CID: 12358122
• Molecular Weight: 296.39

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 Aryl ketones Primary aromatic amines Benzenoids 1,4-thiazines Vinylogous amides Enones Acryloyl compounds Trialkylamines Secondary amines Enamines Azacyclic compounds Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Aryl ketone - Para-thiazine - Primary aromatic amine - Benzenoid - Acryloyl-group - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Allylamine - Enamine - Thioether - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - 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

• Molecular Weight: 296.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 296.098 Da
• Monoisotopic Mass: 296.098 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1