(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H12N3O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H12N3O5BrS |
| Smiles | [O-][N+](c1ccc([C@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3Br)\O)N2c2nccs2)cc1)=O |
| InChI | InChI=1S/C20H12BrN3O5S/c21-13-5-1-12(2-6-13)17(25)15-16(11-3-7-14(8-4-11)24(28)29)23(19(27)18(15)26)20-22-9-10-30-20/h1-10,16,25H/t16-/m1/s1 |
| InChIK | CRJIIJQKVTWQSJ-MRXNPFEDSA-N |
| TotalMolweight | 486.301 |
| Molweight | 486.301 |
| MonoisotopicMass | 484.968103 |
| CLogP | 2.8632 |
| CLogS | -5.02 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 303.85 |
| Relative PSA | 0.34385 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -6.6619 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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