(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H18N2O4ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)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-(3-phenoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H18N2O4ClFS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C30H18ClFN2O4S/c31-19-11-9-17(10-12-19)27(35)25-26(18-5-4-8-22(15-18)38-21-6-2-1-3-7-21)34(29(37)28(25)36)30-33-23-14-13-20(32)16-24(23)39-30/h1-16,26,35H/t26-/m1/s1 |
| InChIK | CCOOOYHGXBVVGW-AREMUKBSSA-N |
| TotalMolweight | 557 |
| Molweight | 557 |
| MonoisotopicMass | 556.065983 |
| CLogP | 6.3391 |
| CLogS | -8.307 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 387.68 |
| Relative PSA | 0.21683 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.477 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41026 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off