2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]acetonitrile
Formula:C21H14N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]acetonitrile |
| MolecularFormula | C21H14N3O3F3S |
| Smiles | N#CCN(C1=O)C(SCc2cc(C(F)(F)F)ccc2)=N/C1=C/c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H14F3N3O3S/c22-21(23,24)15-3-1-2-14(8-15)11-31-20-26-16(19(28)27(20)7-6-25)9-13-4-5-17-18(10-13)30-12-29-17/h1-5,8-10H,7,11-12H2 |
| InChIK | WZJRGMXHRRNLJS-UHFFFAOYSA-N |
| TotalMolweight | 445.42 |
| Molweight | 445.42 |
| MonoisotopicMass | 445.070796 |
| CLogP | 3.7743 |
| CLogS | -6.577 |
| H Acceptors | 6 |
| TotalSurfaceArea | 311.69 |
| Relative PSA | 0.25394 |
| PolarSurfaceArea | 100.22 |
| Druglikeness | -7.0108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]acetonitrile | 2 - 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-1-yl]acetonitrile
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