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Molecule
5-(4-Hydroxybenzyl)Thiazolidine-2,4-Dione
CAS: 74772-78-4 · C10H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74772-78-4
- Molecular Formula
- C10H9NO3S
- Molecular Mass
- 223.25 g/mol
Identifiers
CAS Registry Number
74772-78-4
SMILES
O=C1N=C(O)C(Cc2ccc(O)cc2)S1
InChI Key
NKOHRVBBQISBSB-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-4,8,12H,5H2,(H,11,13,14)
Names and Synonyms
- 5-(4-Hydroxybenzyl)Thiazolidine-2,4-Dione Systematic Name
- 2,4-Thiazolidinedione, 5-[(4-hydroxyphenyl)methyl]- Synonym
- 5-[(4-Hydroxyphenyl)methyl]-2,4-thiazolidinedione Synonym
- U 90441 Synonym
- 5-(4-Hydroxybenzyl)thiazolidine-2,4-dione Synonym
- 5-(4-Hydroxybenzyl)thiazolidin-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.25 g/mol | CAS Common Chemistry |
| 223.253 g/mol | RDKit | |
| 223.246 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC(C(=O)N1)CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-4,8,12H,5H2,(H,11,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NKOHRVBBQISBSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.7-144.0 °C | CAS Common Chemistry |
| Name | 5-(4-Hydroxybenzyl)thiazolidine-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.1266 | RDKit |
| Molar Refractivity | 58.64960000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 223.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 223.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3S.
