BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Rhodanine

Graphical representations:

rhodanine image

View large 3D structure

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 Substance (SID):   126596880   24847363   48424046
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