(E)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
Formula:C22H11N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile |
| MolecularFormula | C22H11N4O4F3S |
| Smiles | N#C/C(/c1nc(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)cs1)=C\Nc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C22H11F3N4O4S/c23-22(24,25)14-2-1-3-15(8-14)27-10-13(9-26)20-28-18(11-34-20)17-7-12-6-16(29(31)32)4-5-19(12)33-21(17)30/h1-8,10-11,27H |
| InChIK | HMCYFQGAAOJGLJ-UHFFFAOYSA-N |
| TotalMolweight | 484.413 |
| Molweight | 484.413 |
| MonoisotopicMass | 484.04531 |
| CLogP | 2.4071 |
| CLogS | -5.578 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 337.45 |
| Relative PSA | 0.32541 |
| PolarSurfaceArea | 149.07 |
| Druglikeness | -13.302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
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