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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Rhodanine; 4-Thiazolidinone, 2-thioxo-; 2-thioxo-1,3-thiazolidin-4-one; 2-Thioxo-4-thiazolidinone
Molecular Formula: C3 H3 N O S2
Natural Isotopic Abundance Mass: 133.19202
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
canonical and isomeric SMILES: C1C(=O)NC(=S)S1
PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
2-sulfanylidene-1,3-thiazolidin-4-one
PUBCHEM iupac TRADITIONAL NAME
rhodanine
PUBCHEM iupac OPENEYE NAME
2-thioxothiazolidin-4-one
PUBCHEM iupac CAS NAME
2-sulfanylidene-4-thiazolidinone
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773