(E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
Formula:C30H20N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile |
| MolecularFormula | C30H20N3O3F3S |
| Smiles | N#C/C(/c1nc(CCN(C(c2c3cccc2)=O)C3=O)cs1)=C\c(cc1)ccc1OCc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C30H20F3N3O3S/c31-30(32,33)22-5-3-4-20(15-22)17-39-24-10-8-19(9-11-24)14-21(16-34)27-35-23(18-40-27)12-13-36-28(37)25-6-1-2-7-26(25)29(36)38/h1-11,14-15,18H,12-13,17H2 |
| InChIK | WOSKMIRNMUKUSD-UHFFFAOYSA-N |
| TotalMolweight | 559.567 |
| Molweight | 559.567 |
| MonoisotopicMass | 559.117746 |
| CLogP | 5.5953 |
| CLogS | -6.246 |
| H Acceptors | 6 |
| TotalSurfaceArea | 406.7 |
| Relative PSA | 0.20782 |
| PolarSurfaceArea | 111.53 |
| Druglikeness | -6.1866 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.575 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
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