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Molecule
Thiazolidinedione
CAS: 2295-31-0 · C3H3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2295-31-0
- Molecular Formula
- C3H3NO2S
- Molecular Mass
- 117.13 g/mol
Identifiers
CAS Registry Number
2295-31-0
SMILES
O=C1N=C(O)CS1
InChI Key
ZOBPZXTWZATXDG-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Names and Synonyms
- Thiazolidinedione Common Name
- 2,4-Thiazolidinedione Synonym
- Thiazolidinedione Synonym
- 2-Thiazolin-4-one, 2-hydroxy- Synonym
- 2,4-Dioxothiazolidine Synonym
- 2,4(3H,5H)-Thiazoledione Synonym
- U 25560 Synonym
- NSC 6745 Synonym
- Thiazole-2,4-dione Synonym
- 2,4-Dioxo-1,3-thiazolidine Synonym
- Thiazolidin-2,4-dione Synonym
- 2-Hydroxy-4,5-dihydro-1,3-thiazol-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.13 g/mol | CAS Common Chemistry |
| 117.12899999999999 g/mol | RDKit | |
| 117.129 g/mol | RDKit | |
| 117.122 g/mol | chempirical lib | |
| 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 |
| 0.8097 | RDKit | |
| Molar Refractivity | 27.9178 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 116.988449336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 117.13 g/mol. Edit any field — others recompute live.
