Ethyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate - ≥95% , CAS No.26312-94-7

CAS: 26312-94-7 Cat. No.: E1019583 Peso molecular: 187.220

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)/C=C\1/NC(=O)CS1
• IUPAC Name: ethyl (2Z)-2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
• InChIKey: GFDHQCVQEZVPRQ-UTCJRWHESA-N
• INCHI: 1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h3H,2,4H2,1H3,(H,8,9)/b6-3-
• Peso molecular: 187.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Vinylogous thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Vinylogous thioesters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous thioesters
• Alternative Parents: Vinylogous amides Thiazolidines Enoate esters Acrylic acids and derivatives Secondary carboxylic acid amides Lactams Ketene acetals Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Vinylogous thioester - Thiazolidine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Acrylic acid or derivatives - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketene acetal or derivatives - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) 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

Propiedades químicas y físicas

• Peso molecular: 187.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 187.03 Da
• Monoisotopic Mass: 187.03 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 237.000
• 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