4-Amino-2-methylthio-5-tosylthiazole - ≥95% , CAS No.117420-82-3

CAS: 117420-82-3 Cat. No.: A947233 Molecular Weight: 300.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C2=C(N=C(S2)SC)N
• IUPAC Name: 5-(4-methylphenyl)sulfonyl-2-methylsulfanyl-1,3-thiazol-4-amine
• InChIKey: UIQFJTVXRNTXAR-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O2S3/c1-7-3-5-8(6-4-7)18(14,15)10-9(12)13-11(16-2)17-10/h3-6H,12H2,1-2H3
• Molecular Weight: 300.400

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 Alkylarylthioethers Imidolactams Aminothiazoles Sulfones Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Aryl thioether - Alkylarylthioether - 1,3-thiazolamine - Imidolactam - Azole - Sulfone - Sulfonyl - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - 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: 300.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 300.006 Da
• Monoisotopic Mass: 300.006 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• 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