3-(4-Methoxyphenyl)-2,4-dihydrothiazolo[3,2-a][1,3,5]triazin-6-one , CAS No.1389352

CAS: 1389352 Cat. No.: M988222 Molecular Weight: 263.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CN=C3N(C2)C(=O)CS3
• IUPAC Name: 3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• InChIKey: LCTOKHKDXBABBU-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2S/c1-17-10-4-2-9(3-5-10)14-7-13-12-15(8-14)11(16)6-18-12/h2-5H,6-8H2,1H3
• Molecular Weight: 263.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Alkyl aryl ethers 1,3,5-triazines Thiazolidines Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids and derivatives Carboximidamides Carbonyl compounds Hydrocarbon derivatives Imines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - Triazine - 1,3,5-triazine - Thiazolidine - Isothiourea - Carboxylic acid derivative - Ether - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Imine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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: 263.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 263.073 Da
• Monoisotopic Mass: 263.073 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• 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