(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C23H13N3O3ClF3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C23H13N3O3ClF3S |
| Smiles | N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\Nc(cccc1)c1OC(C(F)Cl)(F)F |
| InChI | InChI=1S/C23H13ClF3N3O3S/c24-22(25)23(26,27)33-19-8-4-2-6-16(19)29-11-14(10-28)20-30-17(12-34-20)15-9-13-5-1-3-7-18(13)32-21(15)31/h1-9,11-12,22,29H/t22-/m1/s1 |
| InChIK | OXWBIDZHYZBFOB-JOCHJYFZSA-N |
| TotalMolweight | 503.887 |
| Molweight | 503.887 |
| MonoisotopicMass | 503.031823 |
| CLogP | 3.5961 |
| CLogS | -5.937 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 351.7 |
| Relative PSA | 0.25417 |
| PolarSurfaceArea | 112.48 |
| Druglikeness | -12.653 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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