(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H12N2O3BrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H12N2O3BrFS |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c(cc1)ccc1F)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C20H12BrFN2O3S/c21-13-5-1-12(2-6-13)17(25)15-16(11-3-7-14(22)8-4-11)24(19(27)18(15)26)20-23-9-10-28-20/h1-10,16,25H/t16-/m0/s1 |
| InChIK | WAWQNWPWRRRMCJ-INIZCTEOSA-N |
| TotalMolweight | 459.294 |
| Molweight | 459.294 |
| MonoisotopicMass | 457.973602 |
| CLogP | 3.8856 |
| CLogS | -4.874 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.53 |
| Relative PSA | 0.25847 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -2.9478 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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