(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H13N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H13N3O5S |
| Smiles | [O-][N+](c1c([C@@H](/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2nccs2)cccc1)=O |
| InChI | InChI=1S/C20H13N3O5S/c24-17(12-6-2-1-3-7-12)15-16(13-8-4-5-9-14(13)23(27)28)22(19(26)18(15)25)20-21-10-11-29-20/h1-11,16,24H/t16-/m0/s1 |
| InChIK | LCLMGSPUFVLJKI-INIZCTEOSA-N |
| TotalMolweight | 407.405 |
| Molweight | 407.405 |
| MonoisotopicMass | 407.057592 |
| CLogP | 2.138 |
| CLogS | -4.186 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 285.22 |
| Relative PSA | 0.36631 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -4.8719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.37931 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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