2-Thiazolamine, 5-chloro-4-[(4-methylphenyl)sulfonyl]- - ≥98% , CAS No.153941-62-9

CAS: 153941-62-9 Cat. No.: T996625 Molecular Weight: 288.800

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=N2)N)Cl
• IUPAC Name: 5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
• InChIKey: OASFRGZUWKBTMY-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2O2S2/c1-6-2-4-7(5-3-6)17(14,15)9-8(11)16-10(12)13-9/h2-5H,1H3,(H2,12,13)
• Molecular Weight: 288.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds 2,4,5-trisubstituted thiazoles Aryl chlorides 2-amino-1,3-thiazoles Sulfones Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Azole - Sulfone - Sulfonyl - Thiazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 288.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 287.979 Da
• Monoisotopic Mass: 287.979 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 363.000
• 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