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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
Rhodanine synonyms
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:
- C12N14: 132.9656051036
- C13N14: 135.975669617
- C12N15: 133.9626399968
- C13N15: 136.9727045102
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
PubChem Compound (CID): 1201546
KEGG: Compound ID C07280
CAS Registry IDs: 141-84-4
PDB Chemical Component n/a
Miscellaneous Databases and IDs: CAS 141-84-4 MMCD cq_04297 EC Number 205-505-1 MDL number MFCD00005488 Sigma-Aldrich 118192_ALDRICH EPA DSSTox 32011 ZINC ZINC03875936 ChEMBL CHEMBL224633 ChemSpider 1013337 ICCB-Longwood/NSRB Screening Facility, Harvard Medical School HMS2231K03 NMRShiftDB 10009296 NIST Chemistry WebBook 969227693
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