(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C20H14N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H14N2O6S |
| Smiles | [O-][N+](c1cccc(/C(/O)=C(/C(c2cccs2)N(Cc2ccco2)C2=O)\C2=O)c1)=O |
| InChI | InChI=1S/C20H14N2O6S/c23-18(12-4-1-5-13(10-12)22(26)27)16-17(15-7-3-9-29-15)21(20(25)19(16)24)11-14-6-2-8-28-14/h1-10,17,23H,11H2/t17-/m0/s1 |
| InChIK | BXJMQFKWNMDIEH-KRWDZBQOSA-N |
| TotalMolweight | 410.405 |
| Molweight | 410.405 |
| MonoisotopicMass | 410.057258 |
| CLogP | 1.4909 |
| CLogS | -3.623 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 289.91 |
| Relative PSA | 0.37122 |
| PolarSurfaceArea | 144.81 |
| Druglikeness | -3.2728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
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