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Sertaconazole
CAS: 99592-32-2 | C20H15Cl3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99592-32-2
Molecular Formula:
C20H15Cl3N2OS
Molecular Mass:
437.78 g/mol
Names and Synonyms:
Sertaconazole
1H-Imidazole, 1-[2-[(7-chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-
1-[2-[(7-Chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Sertaconazole
FI 7045
Identifiers:
SMILES:
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
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
Key Properties
Melting Point
146-147 °C
CAS Common Chemistry
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 | 437.78 g/mol | CAS Common Chemistry |
| 437.7790000000001 g/mol | RDKit | |
| 435.99706714 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 |
| 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 |
| Molar Refractivity | 113.05400000000003 | RDKit |
