5-Chloro-2-methoxy-4-tosylthiazole , CAS No.405920-36-7

CAS: 405920-36-7 Cat. No.: C1254503 Molecular Weight: 303.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=N2)OC)Cl
• IUPAC Name: 5-chloro-2-methoxy-4-(4-methylphenyl)sulfonyl-1,3-thiazole
• InChIKey: IBUFTSRSNLUXSP-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO3S2/c1-7-3-5-8(6-4-7)18(14,15)10-9(12)17-11(13-10)16-2/h3-6H,1-2H3
• Molecular Weight: 303.8

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 Alkyl aryl ethers Aryl chlorides Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-thiazole - Alkyl aryl ether - Aryl chloride - Aryl halide - Azole - Sulfone - Sulfonyl - Thiazole - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - 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: 303.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.979 Da
• Monoisotopic Mass: 302.979 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 376.000
• 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