Rosiglitazone sodium , CAS No.316371-83-2

CAS: 316371-83-2 Cat. No.: R936184 PubChem CID: 23692351

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: CN(CCOC1=CC=C(C=C1)CC2C(=O)[N-]C(=O)S2)C3=CC=CC=N3.[Na+]
• IUPAC Name: sodium;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
• InChIKey: XFOHHIYSRDUSCX-UHFFFAOYSA-M
• INCHI: 1S/C18H19N3O3S.Na/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;/h2-9,15H,10-12H2,1H3,(H,20,22,23);/q;+1/p-1
• Isomeric SMILES: CN(CCOC1=CC=C(C=C1)CC2C(=O)[N-]C(=O)S2)C3=CC=CC=N3.[Na+]
• Alternate CAS: 316371-83-2
• PubChem CID: 23692351

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 Dialkylarylamines Thiazolidinediones Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Carboxylic acids and derivatives Carbene-type 1,3-dipolar compounds Azacyclic compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Thiazolidinedione - Monocyclic benzene moiety - Pyridine - Imidolactam - Heteroaromatic compound - Thiazolidine - Carboxylic acid derivative - Ether - Azacycle - Organic alkali metal salt - Carbene-type 1,3-dipolar compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic sodium salt - Organic zwitterion - Organic oxide - Carbonyl group - Organic salt - Organic nitrogen compound - 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: 379.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 379.097 Da
• Monoisotopic Mass: 379.097 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 475.000
• 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: 2

XLogP3