(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-phenylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
Formula:C28H23N2O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-phenylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is not a drug-like molecule.
| MolName | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-phenylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one |
| MolecularFormula | C28H23N2O3F3S |
| Smiles | O=C1N(CCCc2ccccc2)C(SCc2cc(C(F)(F)F)ccc2)=N/C1=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C28H23F3N2O3S/c29-28(30,31)22-10-4-8-21(14-22)17-37-27-32-23(15-20-11-12-24-25(16-20)36-18-35-24)26(34)33(27)13-5-9-19-6-2-1-3-7-19/h1-4,6-8,10-12,14-16H,5,9,13,17-18H2 |
| InChIK | QSKOSOHVYRBNSV-UHFFFAOYSA-N |
| TotalMolweight | 524.562 |
| Molweight | 524.562 |
| MonoisotopicMass | 524.138147 |
| CLogP | 6.425 |
| CLogS | -7.834 |
| H Acceptors | 5 |
| TotalSurfaceArea | 377.26 |
| Relative PSA | 0.17386 |
| PolarSurfaceArea | 76.43 |
| Druglikeness | -3.4237 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-phenylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one | 2 - (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-phenylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off