N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide , CAS No.393572-02-6

CAS: 393572-02-6 Cat. No.: N965893 Peso molecular: 269.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCSC1=NN=C(S1)NC(=O)C2=CC=CO2
• IUPAC Name: N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
• InChIKey: BDBAKVYSIUWNPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2S2/c1-2-6-16-10-13-12-9(17-10)11-8(14)7-4-3-5-15-7/h3-5H,2,6H2,1H3,(H,11,12,14)
• Peso molecular: 269.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Furoic acid and derivatives Alkylarylthioethers Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Furoic acid or derivatives - Aryl thioether - Alkylarylthioether - Azole - Furan - Thiadiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Thioether - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

Propiedades químicas y físicas

• Peso molecular: 269.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 269.029 Da
• Monoisotopic Mass: 269.029 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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