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

Rhodanine bmse000840 - Data

Rhodanine synonyms

Rhodanine; 4-Thiazolidinone, 2-thioxo-; 2-thioxo-1,3-thiazolidin-4-one; 2-Thioxo-4-thiazolidinone

Wikipedia:

Graphical representations:

rhodanine image

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.