(5Z)-5-(3-ethoxy-2-hydroxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one , CAS No.402932-19-8

CAS: 402932-19-8 Cat. No.: Z1006049 Molecular Weight: 295.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC(=C1O)/C=C\2/C(=O)N(C(=S)S2)C
• IUPAC Name: (5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: IPUWSWJKHFNHHA-YFHOEESVSA-N
• INCHI: 1S/C13H13NO3S2/c1-3-17-9-6-4-5-8(11(9)15)7-10-12(16)14(2)13(18)19-10/h4-7,15H,3H2,1-2H3/b10-7-
• Molecular Weight: 295.400

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 Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Thiazolidinethiones Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen 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: 295.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 295.034 Da
• Monoisotopic Mass: 295.034 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 411.000
• 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