(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C26H17N2O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C26H17N2O4BrS |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C26H17BrN2O4S/c27-18-11-9-16(10-12-18)23(30)21-22(29(25(32)24(21)31)26-28-13-14-34-26)17-5-4-8-20(15-17)33-19-6-2-1-3-7-19/h1-15,22,30H/t22-/m0/s1 |
| InChIK | AAIBVDHFKMEHPP-QFIPXVFZSA-N |
| TotalMolweight | 533.401 |
| Molweight | 533.401 |
| MonoisotopicMass | 532.009239 |
| CLogP | 5.1804 |
| CLogS | -6.857 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 349.94 |
| Relative PSA | 0.24021 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.6374 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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