(E)-5-(5-Bromo-3-ethoxy-2-hydroxybenzylidene)thiazolidine-2,4-dione , CAS No.313530-35-7

CAS: 313530-35-7 Cat. No.: E983279 Molecular Weight: 344.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC(=CC(=C1O)/C=C/2\C(=O)NC(=O)S2)Br
• IUPAC Name: (5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: POQSLJJYFGNMIW-RUDMXATFSA-N
• INCHI: 1S/C12H10BrNO4S/c1-2-18-8-5-7(13)3-6(10(8)15)4-9-11(16)14-12(17)19-9/h3-5,15H,2H2,1H3,(H,14,16,17)/b9-4+
• Molecular Weight: 344.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds P-bromophenols Thiazolidinediones Alkyl aryl ethers Bromobenzenes Aryl bromides Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 4-bromophenol - 4-halophenol - Alkyl aryl ether - Bromobenzene - Halobenzene - Thiazolidinedione - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Dicarboximide - Thiazolidine - Thiocarbamic acid derivative - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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: 344.180 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.951 Da
• Monoisotopic Mass: 342.951 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 415.000
• 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