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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
Names and Synonyms:
Tideglusib
1,2,4-Thiadiazolidine-3,5-dione, 2-(1-naphthalenyl)-4-(phenylmethyl)-
2-(1-Naphthalenyl)-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
4-Benzyl-2-(naphthalen-1-yl)-[1,2,4]thiadiazolidine-3,5-dione
Tideglusib
NP 12
NP 031112
Identifiers:
SMILES:
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
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
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 | 334.40 g/mol | CAS Common Chemistry |
| 334.40000000000003 g/mol | RDKit | |
| 334.077598688 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| LogP | 3.2622000000000018 | RDKit |
| Molar Refractivity | 97.22600000000001 | RDKit |
