3-[3-(4-fluorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanenitrile
Formula:C22H16N5OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-(4-fluorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[3-(4-fluorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanenitrile |
| MolecularFormula | C22H16N5OFS |
| Smiles | N#CCCn(cc1/C=C(/C(N2c3ccccc3)=O)\NC2=S)nc1-c(cc1)ccc1F |
| InChI | InChI=1S/C22H16FN5OS/c23-17-9-7-15(8-10-17)20-16(14-27(26-20)12-4-11-24)13-19-21(29)28(22(30)25-19)18-5-2-1-3-6-18/h1-3,5-10,13-14H,4,12H2,(H,25,30) |
| InChIK | GOXNNUSIVUHQJV-UHFFFAOYSA-N |
| TotalMolweight | 417.467 |
| Molweight | 417.467 |
| MonoisotopicMass | 417.105958 |
| CLogP | 2.8462 |
| CLogS | -5.585 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 319.75 |
| Relative PSA | 0.27349 |
| PolarSurfaceArea | 106.04 |
| Druglikeness | -3.0729 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[3-(4-fluorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanenitrile | 2 - 3-[3-(4-fluorophenyl)-4-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]pyrazol-1-yl]propanenitrile
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