(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H11N2O3BrCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H11N2O3BrCl2S |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nccs2)/C1=O |
| InChI | InChI=1S/C20H11BrCl2N2O3S/c21-12-4-1-10(2-5-12)17(26)15-16(11-3-6-13(22)14(23)9-11)25(19(28)18(15)27)20-24-7-8-29-20/h1-9,16,26H/t16-/m1/s1 |
| InChIK | GLKMSWGKXIYXCP-MRXNPFEDSA-N |
| TotalMolweight | 510.194 |
| Molweight | 510.194 |
| MonoisotopicMass | 507.905078 |
| CLogP | 4.9968 |
| CLogS | -6.032 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 311.02 |
| Relative PSA | 0.23812 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.5582 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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