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Molecule
Sb 203580
CAS: 152121-47-6 · C21H16FN3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152121-47-6
- Molecular Formula
- C21H16FN3OS
- Molecular Mass
- 377.44 g/mol
Identifiers
CAS Registry Number
152121-47-6
SMILES
CS(=O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChI Key
CDMGBJANTYXAIV-UHFFFAOYSA-N
InChI
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
Names and Synonyms
- Sb 203580 Synonym
- Pyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]- Synonym
- Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-4-yl]- Synonym
- 4-[4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]pyridine Synonym
- SB 203580 Synonym
- PB 203580 Synonym
- RWJ 64809 Synonym
- BIRB 203580 Synonym
- 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.44 g/mol | CAS Common Chemistry |
| 377.444 g/mol | RDKit | |
| 377.437 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SB_203580 | CAS Common Chemistry |
| Canonical SMILES | O=S(C=1C=CC(=CC1)C2=NC(C=3C=CN=CC3)=C(N2)C=4C=CC(F)=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=CDMGBJANTYXAIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.64 Ų | RDKit |
| LogP | 4.6822000000000035 | RDKit |
| 4.6822 | RDKit | |
| Molar Refractivity | 104.9811 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 377.099811352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 377.44 g/mol. Edit any field — others recompute live.
