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Molecule
5-[(2,2-Difluoro-1,3-Benzodioxol-5-Yl)Methylene]-2,4-Thiazolidinedione
CAS: 648449-76-7 · C11H5F2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 648449-76-7
- Molecular Formula
- C11H5F2NO4S
- Molecular Mass
- 285.23 g/mol
Identifiers
CAS Registry Number
648449-76-7
SMILES
O=C1N=C(O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1
InChI Key
SRLVNYDXMUGOFI-UHFFFAOYSA-N
InChI
InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)
Names and Synonyms
- 5-[(2,2-Difluoro-1,3-Benzodioxol-5-Yl)Methylene]-2,4-Thiazolidinedione Synonym
- 2,4-Thiazolidinedione, 5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylene]- Synonym
- 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]-2,4-thiazolidinedione Synonym
- 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]thiazolidine-2,4-dione Synonym
- AS 604850 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.23 g/mol | CAS Common Chemistry |
| 285.2269999999999 g/mol | RDKit | |
| 285.227 g/mol | RDKit | |
| 285.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC(=CC2=CC=C3OC(F)(F)OC3=C2)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SRLVNYDXMUGOFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]-2,4-thiazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 3.172300000000001 | RDKit |
| 3.1723 | RDKit | |
| Molar Refractivity | 63.67280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 284.99073508000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 285.23 g/mol. Edit any field — others recompute live.
