N-(4-ethoxyphenyl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine , CAS No.1092346-81-0

CAS: 1092346-81-0 Cat. No.: N1018812 Peso molecular: 328.41 PubChem CID: 2737149

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=C(C=C3)F)C
• IUPAC Name: N-(4-ethoxyphenyl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
• InChIKey: VHENMACGAMSIQR-UHFFFAOYSA-N
• INCHI: 1S/C18H17FN2OS/c1-3-22-15-7-5-14(6-8-15)20-18-21-17(11-23-18)13-4-9-16(19)12(2)10-13/h4-11H,3H2,1-2H3,(H,20,21)
• Isómeros SMILES: CCOC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC(=C(C=C3)F)C
• PubChem CID: 2737149
• Peso molecular: 328.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Toluenes Fluorobenzenes Alkyl aryl ethers 2,4-disubstituted thiazoles Aryl fluorides 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiazole - Azole - Secondary amine - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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

Propiedades químicas y físicas

• Peso molecular: 328.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 328.105 Da
• Monoisotopic Mass: 328.105 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 365.000
• 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