(E)-5-(3-Bromo-4-hydroxy-5-methoxybenzylidene)thiazolidine-2,4-dione - ≥95% , CAS No.58215-62-6

CAS: 58215-62-6 Cat. No.: E995645 Molecular Weight: 330.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC(=C1)/C=C/2\C(=O)NC(=O)S2)Br)O
• IUPAC Name: (5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: USTNBZBSUSGXFL-XBXARRHUSA-N
• INCHI: 1S/C11H8BrNO4S/c1-17-7-3-5(2-6(12)9(7)14)4-8-10(15)13-11(16)18-8/h2-4,14H,1H3,(H,13,15,16)/b8-4+
• Molecular Weight: 330.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Anisoles Methoxybenzenes Phenoxy compounds O-bromophenols Alkyl aryl ethers Bromobenzenes Thiazolidinediones Aryl bromides Dicarboximides Organic carbonic acids and derivatives Thiocarbamic acid derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Anisole - 2-bromophenol - 2-halophenol - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Thiazolidinedione - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Dicarboximide - Thiazolidine - Carbonic acid derivative - Thiocarbamic acid derivative - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 330.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 328.936 Da
• Monoisotopic Mass: 328.936 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 401.000
• 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