(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile
Formula:C21H13N3O3ClF3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile |
| MolecularFormula | C21H13N3O3ClF3S |
| Smiles | N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc(cccc1)c1OC(C(F)Cl)(F)F |
| InChI | InChI=1S/C21H13ClF3N3O3S/c22-20(23)21(24,25)31-16-4-2-1-3-14(16)27-9-13(8-26)19-28-15(10-32-19)12-5-6-17-18(7-12)30-11-29-17/h1-7,9-10,20,27H,11H2/t20-/m1/s1 |
| InChIK | FPAMCLVBGZTZAX-HXUWFJFHSA-N |
| TotalMolweight | 479.865 |
| Molweight | 479.865 |
| MonoisotopicMass | 479.031823 |
| CLogP | 4.3107 |
| CLogS | -6.691 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 333 |
| Relative PSA | 0.25931 |
| PolarSurfaceArea | 104.64 |
| Druglikeness | -13.269 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile
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