5-chloro-N-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine , CAS No.153941-65-2

CAS: 153941-65-2 Cat. No.: C1241624 Peso molecular: 394.9

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=N2)NC3=CC=C(C=C3)OC)Cl
• IUPAC Name: 5-chloro-N-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
• InChIKey: UVGQCXVGBXAKND-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClN2O3S2/c1-11-3-9-14(10-4-11)25(21,22)16-15(18)24-17(20-16)19-12-5-7-13(23-2)8-6-12/h3-10H,1-2H3,(H,19,20)
• Peso molecular: 394.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds 2,4,5-trisubstituted thiazoles Methoxybenzenes Anisoles Alkyl aryl ethers 2-amino-1,3-thiazoles Aryl chlorides Sulfones Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Methoxyaniline - 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Anisole - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Sulfonyl - Sulfone - Heteroaromatic compound - Azole - Thiazole - Azacycle - Ether - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Amine - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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: 394.900 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 394.021 Da
• Monoisotopic Mass: 394.021 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 527.000
• 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