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Thiazolidinedione
CAS: 2295-31-0 | C3H3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2295-31-0
Molecular Formula:
C3H3NO2S
Molecular Mass:
117.13 g/mol
Names and Synonyms:
Thiazolidinedione
2,4-Thiazolidinedione
Thiazolidinedione
2-Thiazolin-4-one, 2-hydroxy-
2,4-Dioxothiazolidine
2,4(3H,5H)-Thiazoledione
U 25560
NSC 6745
Thiazole-2,4-dione
2,4-Dioxo-1,3-thiazolidine
Thiazolidin-2,4-dione
2-Hydroxy-4,5-dihydro-1,3-thiazol-4-one
Identifiers:
SMILES:
O=C1N=C(O)CS1
InChI:
InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Key Properties
Melting Point
128 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 117.13 g/mol | CAS Common Chemistry |
| 117.12899999999999 g/mol | RDKit | |
| 116.988449336 g/mol | RDKit | |
| Canonical SMILES | O=C1SCC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZOBPZXTWZATXDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Thiazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 0.8097000000000001 | RDKit |
| Molar Refractivity | 27.9178 | RDKit |
