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Molecule
Sertaconazole
CAS: 99592-32-2 · C20H15Cl3N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99592-32-2
- Molecular Formula
- C20H15Cl3N2OS
- Molecular Mass
- 437.78 g/mol
Identifiers
CAS Registry Number
99592-32-2
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
InChI Key
JLGKQTAYUIMGRK-UHFFFAOYSA-N
InChI
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
Names and Synonyms
- Sertaconazole Common Name
- 1H-Imidazole, 1-[2-[(7-chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- Synonym
- 1-[2-[(7-Chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole Synonym
- Sertaconazole Synonym
- FI 7045 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.78 g/mol | CAS Common Chemistry |
| 437.7790000000001 g/mol | RDKit | |
| 437.779 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(OCC2=CSC=3C(Cl)=CC=CC32)CN4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JLGKQTAYUIMGRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | Sertaconazole | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 7.0161000000000024 | RDKit |
| 7.0161 | RDKit | |
| Molar Refractivity | 113.05400000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 435.99706714 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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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 = 437.78 g/mol. Edit any field — others recompute live.
