(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H13N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H13N2O3BrS |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1ccccc1)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C20H13BrN2O3S/c21-14-8-6-13(7-9-14)17(24)15-16(12-4-2-1-3-5-12)23(19(26)18(15)25)20-22-10-11-27-20/h1-11,16,24H/t16-/m1/s1 |
| InChIK | LNGHUJPBBNLKOQ-MRXNPFEDSA-N |
| TotalMolweight | 441.304 |
| Molweight | 441.304 |
| MonoisotopicMass | 439.983024 |
| CLogP | 3.7848 |
| CLogS | -4.56 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 280.18 |
| Relative PSA | 0.26433 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.6078 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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