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Molecule
Tazarotene
CAS: 118292-40-3 · C21H21NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118292-40-3
- Molecular Formula
- C21H21NO2S
- Molecular Mass
- 351.47 g/mol
Identifiers
CAS Registry Number
118292-40-3
SMILES
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChI Key
OGQICQVSFDPSEI-UHFFFAOYSA-N
InChI
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
Names and Synonyms
- Tazarotene Synonym
- 3-Pyridinecarboxylic acid, 6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-, ethyl ester Synonym
- 3-Pyridinecarboxylic acid, 6-[(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-, ethyl ester Synonym
- 2H-1-Benzothiopyran, 3-pyridinecarboxylic acid deriv. Synonym
- AGN 190168 Synonym
- Tazarotene Synonym
- Zorac Synonym
- Tazorac Synonym
- Acnitaz Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.47 g/mol | CAS Common Chemistry |
| 351.47100000000006 g/mol | RDKit | |
| 351.471 g/mol | RDKit | |
| 351.464 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(C#CC2=CC=C3SCCC(C3=C2)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Tazarotene | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 4.431500000000004 | RDKit |
| 4.4315 | RDKit | |
| 4.37 | chempirical lib | |
| Molar Refractivity | 100.98250000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 351.129299912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 351.47 g/mol. Edit any field — others recompute live.
