(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H12N3O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H12N3O5FS |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/[C@@H](c(cccc1)c1F)N(C1=O)c2nccs2)\C1=O)=O |
| InChI | InChI=1S/C20H12FN3O5S/c21-14-4-2-1-3-13(14)16-15(17(25)11-5-7-12(8-6-11)24(28)29)18(26)19(27)23(16)20-22-9-10-30-20/h1-10,16,25H/t16-/m1/s1 |
| InChIK | ZZBCCMFFRXBJSD-MRXNPFEDSA-N |
| TotalMolweight | 425.395 |
| Molweight | 425.395 |
| MonoisotopicMass | 425.04817 |
| CLogP | 2.2388 |
| CLogS | -4.5 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 291.57 |
| Relative PSA | 0.35834 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -6.2119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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