(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
Formula:C19H10N3Cl2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile |
| MolecularFormula | C19H10N3Cl2F3S |
| Smiles | N#C/C(/c1nc(-c(cc2)cc(Cl)c2Cl)cs1)=C\Nc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C19H10Cl2F3N3S/c20-15-5-4-11(6-16(15)21)17-10-28-18(27-17)12(8-25)9-26-14-3-1-2-13(7-14)19(22,23)24/h1-7,9-10,26H |
| InChIK | ZHUOEJLZZDGZBE-UHFFFAOYSA-N |
| TotalMolweight | 440.275 |
| Molweight | 440.275 |
| MonoisotopicMass | 438.992455 |
| CLogP | 5.1439 |
| CLogS | -6.633 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 305.66 |
| Relative PSA | 0.18436 |
| PolarSurfaceArea | 76.95 |
| Druglikeness | -8.8192 |
| 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 | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
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