Ethyl 2-((4-fluorophenyl)amino)-4-methylthiazole-5-carboxylate - ≥97% , CAS No.579495-21-9

CAS: 579495-21-9 Cat. No.: E1038689 Molecular Weight: 280.32 PubChem CID: 935079

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N=C(S1)NC2=CC=C(C=C2)F)C
• IUPAC Name: ethyl 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylate
• InChIKey: AIWIKAAAKLNKJJ-UHFFFAOYSA-N
• INCHI: 1S/C13H13FN2O2S/c1-3-18-12(17)11-8(2)15-13(19-11)16-10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,15,16)
• Isomeric SMILES: CCOC(=O)C1=C(N=C(S1)NC2=CC=C(C=C2)F)C
• PubChem CID: 935079
• Molecular Weight: 280.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4,5-trisubstituted thiazoles Aniline and substituted anilines Fluorobenzenes 2-amino-1,3-thiazoles Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aniline or substituted anilines - Thiazolecarboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

• Melt Point(°C): 161-163°
• Molecular Weight: 280.320 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 280.068 Da
• Monoisotopic Mass: 280.068 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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