chempirical

3-(Carboxymethyl)rhodanine

C5H5NO3S2CAS 5718-83-2191.22 g/mol

Open in Covalent MOL file
OHONOSS
AmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C5H5NO3S2
Molar mass
191.22 g/mol
Exact mass
190.9711 Da
logP
-0.07Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
5718-83-2
SMILES
O=C(O)CN1C(=O)CSC1=S
InChIKey
JGRMXPSUZIYDRR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 3-Thiazolidineacetic acid, 4-oxo-2-thioxo-
  • 4-Oxo-2-thioxo-3-thiazolidineacetic acid
  • 3-Rhodanineacetic acid
  • N-(Carboxymethyl)rhodanine
  • Rhodanine-N-acetic acid
  • 4-Oxo-2-thioxothiazolidine-3-acetic acid
  • Rhodanine-3-ethanoic acid
  • (4-Oxo-2-thioxothiazolidin-3-yl)acetic acid
  • NSC 40450
  • (4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
  • 2-(4-Oxo-2-thioxothiazolidin-3-yl)acetic acid
  • 3-Carboxymethyl-2-thioxo-4-thiazolidone
  • 2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

Work with 3-(Carboxymethyl)rhodanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid7025-19-671 % similar 3-Ethylrhodanine7648-01-356 % similar 3-Allylrhodanine1457-47-251 % similar 3-Aminorhodanine1438-16-046 % similar 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid25021-08-340 % similar Nitrilotriacetic acid139-13-939 % similar Glycylsarcosine29816-01-138 % similar 2-Oxo-1-pyrrolidineacetic acid53934-76-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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