5-chloro-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide , CAS No.312591-33-6

CAS: 312591-33-6 Cat. No.: C1244609 Peso molecular: 329.8

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCSC1=NN=C(S1)NC(=O)C2=C(C=CC(=C2)Cl)OC
• IUPAC Name: 5-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
• InChIKey: DQEYRGMRRULUGG-UHFFFAOYSA-N
• INCHI: 1S/C12H12ClN3O2S2/c1-3-19-12-16-15-11(20-12)14-10(17)8-6-7(13)4-5-9(8)18-2/h4-6H,3H2,1-2H3,(H,14,15,17)
• Peso molecular: 329.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Phenol ether - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Methoxybenzene - Halobenzene - Alkyl aryl ether - Chlorobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Thiadiazole - Azole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Thioether - Ether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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

Propiedades químicas y físicas

• Peso molecular: 329.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 329.006 Da
• Monoisotopic Mass: 329.006 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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