(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile
Formula:C19H11N3BrF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile |
| MolecularFormula | C19H11N3BrF3S2 |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Br)cs1)=C\Nc(cccc1)c1SC(F)(F)F |
| InChI | InChI=1S/C19H11BrF3N3S2/c20-14-7-5-12(6-8-14)16-11-27-18(26-16)13(9-24)10-25-15-3-1-2-4-17(15)28-19(21,22)23/h1-8,10-11,25H |
| InChIK | JFUQVLOMAXPGMY-UHFFFAOYSA-N |
| TotalMolweight | 482.347 |
| Molweight | 482.347 |
| MonoisotopicMass | 480.952982 |
| CLogP | 6.35 |
| CLogS | -6.924 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 310.94 |
| Relative PSA | 0.23747 |
| PolarSurfaceArea | 102.25 |
| Druglikeness | -7.9249 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile
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