(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile
Formula:C20H12N3OCl2F3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-2-[4-(4-chlorophenyl)-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-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile |
| MolecularFormula | C20H12N3OCl2F3S |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Cl)cs1)=C\Nc(cccc1)c1OC(C(F)Cl)(F)F |
| InChI | InChI=1S/C20H12Cl2F3N3OS/c21-14-7-5-12(6-8-14)16-11-30-18(28-16)13(9-26)10-27-15-3-1-2-4-17(15)29-20(24,25)19(22)23/h1-8,10-11,19,27H/t19-/m1/s1 |
| InChIK | VUKLCTDMLNYOAW-LJQANCHMSA-N |
| TotalMolweight | 470.301 |
| Molweight | 470.301 |
| MonoisotopicMass | 469.00302 |
| CLogP | 4.8053 |
| CLogS | -6.716 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 328.16 |
| Relative PSA | 0.20219 |
| PolarSurfaceArea | 86.18 |
| Druglikeness | -13.245 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]prop-2-enenitrile
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