(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile
Formula:C19H11N4O2F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile |
| MolecularFormula | C19H11N4O2F3S2 |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\Nc(cccc1)c1SC(F)(F)F |
| InChI | InChI=1S/C19H11F3N4O2S2/c20-19(21,22)30-17-7-2-1-6-15(17)24-10-13(9-23)18-25-16(11-29-18)12-4-3-5-14(8-12)26(27)28/h1-8,10-11,24H |
| InChIK | JOOHAFGYNNHVHA-UHFFFAOYSA-N |
| TotalMolweight | 448.448 |
| Molweight | 448.448 |
| MonoisotopicMass | 448.02755 |
| CLogP | 4.7032 |
| CLogS | -6.55 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.98 |
| Relative PSA | 0.32996 |
| PolarSurfaceArea | 148.07 |
| Druglikeness | -11.302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethylsulfanyl)anilino]prop-2-enenitrile
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