N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide , CAS No.306730-70-1

CAS: 306730-70-1 Cat. No.: N949301 Molecular Weight: 344.8 PubChem CID: 3903836

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN=C(S1)SCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• InChIKey: OEIAMGYKPYCQQC-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN4O3S2/c1-6-14-15-11(21-6)20-5-10(17)13-7-2-3-8(12)9(4-7)16(18)19/h2-4H,5H2,1H3,(H,13,17)
• Isomeric SMILES: CC1=NN=C(S1)SCC(=O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• PubChem CID: 3903836
• Molecular Weight: 344.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Alkylarylthioethers Chlorobenzenes Aryl chlorides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Alkylarylthioether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Thiadiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Sulfenyl compound - Carbonyl group - Organohalogen compound - Organic oxide - Organic salt - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 344.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 343.98 Da
• Monoisotopic Mass: 343.98 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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