(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C19H18NO5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C19H18NO5BrS |
| Smiles | OCCOCCN(C(c1cccs1)/C(/C1=O)=C(/c(cc2)ccc2Br)\O)C1=O |
| InChI | InChI=1S/C19H18BrNO5S/c20-13-5-3-12(4-6-13)17(23)15-16(14-2-1-11-27-14)21(19(25)18(15)24)7-9-26-10-8-22/h1-6,11,16,22-23H,7-10H2/t16-/m0/s1 |
| InChIK | MRPMWRJWKFLWFJ-INIZCTEOSA-N |
| TotalMolweight | 452.324 |
| Molweight | 452.324 |
| MonoisotopicMass | 451.008905 |
| CLogP | 1.918 |
| CLogS | -2.706 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 293.05 |
| Relative PSA | 0.29411 |
| PolarSurfaceArea | 115.31 |
| Druglikeness | -2.8718 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
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