(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H18N2O4F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H18N2O4F2S |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C30H18F2N2O4S/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 | XSORSWNGQJDZRW-AREMUKBSSA-N |
| TotalMolweight | 540.545 |
| Molweight | 540.545 |
| MonoisotopicMass | 540.095534 |
| CLogP | 5.8339 |
| CLogS | -7.885 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 378.61 |
| Relative PSA | 0.22202 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.5321 |
| 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 |
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1 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
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