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

CAS: 388604-55-5 Cat. No.: C1030382 分子式: C₁₅H₁₁BrClNO₂S 分子量: 384.68 EC番号: 664-398-3 PubChem CID: 4384081

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: C1C(=O)N(C(S1)C2=CC(=CC=C2)Br)C3=C(C=CC(=C3)Cl)O
• WGKドイツ: 3
• PubChem CID: 4384081
• 分子量: 384.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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