4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide - ≥95% , CAS No.690991-52-7

CAS: 690991-52-7 Cat. No.: F1061275 PubChem CID: 752027

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)CC1=NSC(=N1)NC(=O)C2=CC=C(C=C2)F
• IUPAC Name: 4-fluoro-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]benzamide
• InChIKey: XFDLWKQFLYSSAS-UHFFFAOYSA-N
• INCHI: 1S/C12H10FN3O2S/c1-7(17)6-10-14-12(19-16-10)15-11(18)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15,16,18)
• Isomeric SMILES: CC(=O)CC1=NSC(=N1)NC(=O)C2=CC=C(C=C2)F
• Alternate CAS: 690991-52-7
• PubChem CID: 752027

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Secondary carboxylic acid amide - Carboxamide group - Ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 279.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.048 Da
• Monoisotopic Mass: 279.048 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• 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