(Z)-4-(5-((5-(2-fluorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid , CAS No.1427538-39-3

CAS: 1427538-39-3 Cat. No.: Z1242273 Molecular Weight: 391.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)F
• IUPAC Name: 4-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• InChIKey: DSISJFIYTZKMCE-GDNBJRDFSA-N
• INCHI: 1S/C18H14FNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)/b15-10-
• Molecular Weight: 391.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Thiazolidinethiones Aryl fluorides Heteroaromatic compounds Furans Cyclic dithiocarbamic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Furan - Heteroaromatic compound - Thiazolidine - Dithiocarbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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: 391.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 391.035 Da
• Monoisotopic Mass: 391.035 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 612.000
• 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