(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid , CAS No.1266675-59-5

CAS: 1266675-59-5 Cat. No.: Z668634 Molecular Weight: 293.4 PubChem CID: 1416315

Synonyms

(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid | 3-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid | 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | HMS1416E13 | BDBM50198885 | S

Storage

Room temperature

Specifications

Synonyms

(Z)-3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid | 3-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1, 3-thiazolidin-3-yl]propanoic acid | 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1, 3-thiazolidin-3-yl]propanoic acid | HMS1416E13 | BDBM50198885 | S

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O
• IUPAC Name: 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• InChIKey: MGSYHFSSOOVWOY-NTMALXAHSA-N
• INCHI: 1S/C13H11NO3S2/c15-11(16)6-7-14-12(17)10(19-13(14)18)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)/b10-8-
• Isomeric SMILES: C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)O
• PubChem CID: 1416315
• Molecular Weight: 293.4

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: Benzene and substituted derivatives Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thiazolidinethione - Benzenoid - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

CISD1 Tchem CDGSH iron-sulfur domain-containing protein 1 (1 Activities)

Discover Target: CISD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 293.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 293.018 Da
• Monoisotopic Mass: 293.018 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 428.000
• 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