Ethyl 2-(benzofuran-2-carboxamido)thiazole-4-carboxylate - ≥98% , CAS No.325746-49-4

CAS: 325746-49-4 Cat. No.: E934515 Molecular Weight: 316.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CSC(=N1)NC(=O)C2=CC3=CC=CC=C3O2
• IUPAC Name: ethyl 2-(1-benzofuran-2-carbonylamino)-1,3-thiazole-4-carboxylate
• InChIKey: KPYBHLHUHFTBGR-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O4S/c1-2-20-14(19)10-8-22-15(16-10)17-13(18)12-7-9-5-3-4-6-11(9)21-12/h3-8H,2H2,1H3,(H,16,17,18)
• Molecular Weight: 316.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Thiazolecarboxylic acids and derivatives 2-heteroaryl carboxamides Furoic acid and derivatives 2,4-disubstituted thiazoles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organooxygen compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - 2-heteroaryl carboxamide - Furoic acid or derivatives - Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Benzenoid - Azole - Furan - Heteroaromatic compound - Thiazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 316.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 316.052 Da
• Monoisotopic Mass: 316.052 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 434.000
• 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