5-(2-Furylmethylene)-2-thioxo-1,3-thiazolidin-4-one , CAS No.521972-99-6

CAS: 521972-99-6 Cat. No.: F1331694 Molecular Weight: 211.26 PubChem CID: 1269435

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C=C2C(=O)NC(=S)S2
• IUPAC Name: (5Z)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: ISSUVJNRFWFRIV-XQRVVYSFSA-N
• INCHI: 1S/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)/b6-4-
• Isomeric SMILES: C1=COC(=C1)/C=C\2/C(=O)NC(=S)S2
• PubChem CID: 1269435
• Molecular Weight: 211.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolidinethiones
• Alternative Parents: Heteroaromatic compounds Furans Cyclic dithiocarbamic acid esters Oxacyclic compounds Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolidinethione - Cyclic dithiocarbamic acid ester - Furan - Dithiocarbamic acid ester - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone group.
• 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: 211.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 210.976 Da
• Monoisotopic Mass: 210.976 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 288.000
• 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