3-(Carboxymethyl)rhodanine

C₅H₅NO₃S₂CAS 5718-83-2191.22 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₅H₅NO₃S₂
Molar mass: 191.22 g/mol
Exact mass: 190.9711 Da
logP: -0.07Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 4-(4-Oxo-2-thioxo-thiazolidin-3-yl)-butyric acid18623-60-467 % similar 3-Ethylrhodanine7648-01-356 % similar 3-Allylrhodanine1457-47-251 % similar 3-Aminorhodanine1438-16-046 % similar 2,2′-[Carbonothioylbis(thio)]bis[acetic acid]6326-83-641 % similar 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic acid25021-08-340 % similar Nitrilotriacetic acid139-13-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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