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3-(Carboxymethyl)Rhodanine
CAS: 5718-83-2 | C5H5NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5718-83-2
Molecular Formula:
C5H5NO3S2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
3-(Carboxymethyl)Rhodanine
3-Thiazolidineacetic acid, 4-oxo-2-thioxo-
4-Oxo-2-thioxo-3-thiazolidineacetic acid
3-Rhodanineacetic acid
N-(Carboxymethyl)rhodanine
Rhodanine-N-acetic acid
3-(Carboxymethyl)rhodanine
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
Identifiers:
SMILES:
O=C(O)CN1C(=O)CSC1=S
InChI:
InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.233 g/mol | RDKit | |
| 190.97108502 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=S)SCC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JGRMXPSUZIYDRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Carboxymethyl)rhodanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | -0.0687000000000002 | RDKit |
| Molar Refractivity | 44.40480000000001 | RDKit |
