CK-548 , CAS No.388604-55-5

CAS: 388604-55-5 Cat. No.: C1030382 Molecular Weight: 384.68 EC Number: 664-398-3 PubChem CID: 4384081

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(S1)C2=CC(=CC=C2)Br)C3=C(C=CC(=C3)Cl)O
• IUPAC Name: 2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
• InChIKey: KEGQNJITMFBVAC-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2
• Isomeric SMILES: C1C(=O)N(C(S1)C2=CC(=CC=C2)Br)C3=C(C=CC(=C3)Cl)O
• WGK Germany: 3
• PubChem CID: 4384081
• Molecular Weight: 384.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 P-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: P-chlorophenols
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Thiazolidines Tertiary carboxylic acid amides Lactams Azacyclic compounds Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Thiazolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkylthioether - Thioether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 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

Chemical and Physical Properties

• Molecular Weight: 384.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 382.938 Da
• Monoisotopic Mass: 382.938 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 400.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1