(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
Formula:C22H18N2O3F4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is a drug-like molecule.
| MolName | (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one |
| MolecularFormula | C22H18N2O3F4S |
| Smiles | O=C1N(CCCF)C(SCc2cc(C(F)(F)F)ccc2)=N/C1=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C22H18F4N2O3S/c23-7-2-8-28-20(29)17(10-14-5-6-18-19(11-14)31-13-30-18)27-21(28)32-12-15-3-1-4-16(9-15)22(24,25)26/h1,3-6,9-11H,2,7-8,12-13H2 |
| InChIK | IEFYYNRRQFETOB-UHFFFAOYSA-N |
| TotalMolweight | 466.454 |
| Molweight | 466.454 |
| MonoisotopicMass | 466.097425 |
| CLogP | 4.7575 |
| CLogS | -6.774 |
| H Acceptors | 5 |
| TotalSurfaceArea | 323.85 |
| Relative PSA | 0.20253 |
| PolarSurfaceArea | 76.43 |
| Druglikeness | -2.5392 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one | 2 - (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-fluoropropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
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