5-(3-Bromobenzylidene)thiazolidine-2,4-dione , CAS No.300817-50-9

CAS: 300817-50-9 Cat. No.: B668614 Molecular Weight: 284.13 PubChem CID: 1201120

Synonyms

5-(3-bromobenzylidene)thiazolidine-2,4-dione | (Z)-5-(3-Bromobenzylidene)thiazolidine-2,4-dione | thiazolidine-2,4-dione, 24a | BDBM26646 | BDBM50198881 | STL282811 | AKOS001303978 | PD129968 | Z44299532 | (5Z)-5-(3-bromobenzylidene)-1,3-thiazolidine-2,4-

Storage

Room temperature

Specifications

Synonyms

5-(3-bromobenzylidene)thiazolidine-2, 4-dione | (Z)-5-(3-Bromobenzylidene)thiazolidine-2, 4-dione | thiazolidine-2, 4-dione, 24a | BDBM26646 | BDBM50198881 | STL282811 | AKOS001303978 | PD129968 | Z44299532 | (5Z)-5-(3-bromobenzylidene)-1, 3-thiazolidine-2, 4-

Storage

Room temperature

Product Properties

• ALogP: 2.9

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)C=C2C(=O)NC(=O)S2
• IUPAC Name: (5Z)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: ULWSONREDISANN-YVMONPNESA-N
• INCHI: 1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-
• Isomeric SMILES: C1=CC(=CC(=C1)Br)/C=C\2/C(=O)NC(=O)S2
• PubChem CID: 1201120
• Molecular Weight: 284.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Bromobenzenes Aryl bromides Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Thiazolidinedione - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Thiocarbamic acid derivative - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
• 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

Associated Targets(Human)

CISD1 Tchem CDGSH iron-sulfur domain-containing protein 1 (2 Activities)

Discover Target: CISD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 284.130 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 282.93 Da
• Monoisotopic Mass: 282.93 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1