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Molecule
Tideglusib
CAS: 865854-05-3 · C19H14N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 865854-05-3
- Molecular Formula
- C19H14N2O2S
- Molecular Mass
- 334.40 g/mol
Identifiers
CAS Registry Number
865854-05-3
SMILES
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
InChI Key
PMJIHLSCWIDGMD-UHFFFAOYSA-N
InChI
InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
Names and Synonyms
- Tideglusib Common Name
- 1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)- Synonym
- 2-(1-Naphthalenyl)-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione Synonym
- 4-Benzyl-2-(naphthalen-1-yl)-[1,2,4]thiadiazolidine-3,5-dione Synonym
- Tideglusib Synonym
- NP 12 Synonym
- NP 031112 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.40 g/mol | CAS Common Chemistry |
| 334.40000000000003 g/mol | RDKit | |
| 334.4 g/mol | RDKit | |
| Canonical SMILES | O=C1SN(C(=O)N1CC=2C=CC=CC2)C3=CC=CC=4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMJIHLSCWIDGMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tideglusib | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| 46.14 Ų | chempirical lib | |
| LogP | 3.2622000000000018 | RDKit |
| 3.2622 | RDKit | |
| Molar Refractivity | 97.22600000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 334.077598688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 334.40 g/mol. Edit any field — others recompute live.
