(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C20H12N4O3ClF3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H12N4O3ClF3S |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\Nc(cccc1)c1OC(C(F)Cl)(F)F |
| InChI | InChI=1S/C20H12ClF3N4O3S/c21-19(22)20(23,24)31-17-7-2-1-6-15(17)26-10-13(9-25)18-27-16(11-32-18)12-4-3-5-14(8-12)28(29)30/h1-8,10-11,19,26H/t19-/m1/s1 |
| InChIK | LLTPCLKVQJZCOY-LJQANCHMSA-N |
| TotalMolweight | 480.853 |
| Molweight | 480.853 |
| MonoisotopicMass | 480.027072 |
| CLogP | 3.2777 |
| CLogS | -6.44 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 336.41 |
| Relative PSA | 0.28765 |
| PolarSurfaceArea | 132 |
| Druglikeness | -18.295 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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