(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
Formula:C24H13N2O3ClF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H13N2O3ClF2S |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c(cc1)ccc1F)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C24H13ClF2N2O3S/c25-14-5-1-13(2-6-14)21(30)19-20(12-3-7-15(26)8-4-12)29(23(32)22(19)31)24-28-17-10-9-16(27)11-18(17)33-24/h1-11,20,30H/t20-/m1/s1 |
| InChIK | PUUUEMSMLXHAKJ-HXUWFJFHSA-N |
| TotalMolweight | 482.893 |
| Molweight | 482.893 |
| MonoisotopicMass | 482.030346 |
| CLogP | 5.0443 |
| CLogS | -6.324 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 324.27 |
| Relative PSA | 0.22839 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.4499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
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