N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide - ≥97% , CAS No.346649-29-4

CAS: 346649-29-4 Cat. No.: N958865 Molecular Weight: 365.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
• InChIKey: HJEWXDDOPNSHGH-UHFFFAOYSA-N
• INCHI: 1S/C18H11N3O4S/c22-17(14-9-10-16(25-14)21(23)24)19-12-7-5-11(6-8-12)18-20-13-3-1-2-4-15(13)26-18/h1-10H,(H,19,22)
• Molecular Weight: 365.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Benzothiazoles 2-heteroaryl carboxamides Furoic acid and derivatives Nitroaromatic compounds Nitrofurans Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-furanilide - 1,3-benzothiazole - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - 2-nitrofuran - Azole - Furan - Heteroaromatic compound - Thiazole - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 365.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 365.047 Da
• Monoisotopic Mass: 365.047 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 535.000
• 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