(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C25H13N3O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H13N3O5S |
| Smiles | N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C25H13N3O5S/c26-13-16(11-17-9-10-23(32-17)18-6-2-3-7-21(18)28(30)31)24-27-20(14-34-24)19-12-15-5-1-4-8-22(15)33-25(19)29/h1-12,14H |
| InChIK | GNIJFHHMLZHEPO-UHFFFAOYSA-N |
| TotalMolweight | 467.46 |
| Molweight | 467.46 |
| MonoisotopicMass | 467.057592 |
| CLogP | 3.327 |
| CLogS | -6.314 |
| H Acceptors | 8 |
| TotalSurfaceArea | 345.98 |
| Relative PSA | 0.32505 |
| PolarSurfaceArea | 150.18 |
| Druglikeness | -5.4029 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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