[4-Amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone , CAS No.13807-12-0

CAS: 13807-12-0 Cat. No.: A1049391 Molecular Weight: 259.33 PubChem CID: 1598420

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCNC1=NC(=C(S1)C(=O)C2=CC=CC=C2)N
• IUPAC Name: [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-phenylmethanone
• InChIKey: NJWGWVLFRYCKGD-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)
• Isomeric SMILES: C=CCNC1=NC(=C(S1)C(=O)C2=CC=CC=C2)N
• PubChem CID: 1598420
• Molecular Weight: 259.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzoyl derivatives 2,4,5-trisubstituted thiazoles Secondary alkylarylamines Imidolactams 2-amino-1,3-thiazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - Secondary aliphatic/aromatic amine - 1,3-thiazolamine - Monocyclic benzene moiety - Benzenoid - Imidolactam - 1,3-thiazol-2-amine - Vinylogous amide - Thiazole - Azole - Heteroaromatic compound - Secondary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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: 259.329 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.078 Da
• Monoisotopic Mass: 259.078 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 305.000
• 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