N-[5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-yl]furan-2-carboxamide , CAS No.302548-37-4

CAS: 302548-37-4 Cat. No.: N1011670 Peso molecular: 379.400 Número EC: 168-487-3

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)C(=O)NC2=NC=C(S2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]furan-2-carboxamide
• InChIKey: BZFLNEZMNZEFLE-UHFFFAOYSA-N
• INCHI: 1S/C14H9N3O6S2/c18-13(11-2-1-7-23-11)16-14-15-8-12(24-14)25(21,22)10-5-3-9(4-6-10)17(19)20/h1-8H,(H,15,16,18)
• Peso molecular: 379.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzenesulfonyl compounds 2-heteroaryl carboxamides Furoic acid and derivatives Nitroaromatic compounds 2,5-disubstituted thiazoles Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Nitrobenzene - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - 2,5-disubstituted 1,3-thiazole - Azole - Furan - Heteroaromatic compound - Sulfone - Sulfonyl - Thiazole - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 379.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 378.993 Da
• Monoisotopic Mass: 378.993 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 609.000
• 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