(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C31H20N2O4F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C31H20N2O4F2S |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c(cc1)ccc1OCc1ccccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C31H20F2N2O4S/c32-21-10-6-20(7-11-21)28(36)26-27(19-8-13-23(14-9-19)39-17-18-4-2-1-3-5-18)35(30(38)29(26)37)31-34-24-15-12-22(33)16-25(24)40-31/h1-16,27,36H,17H2/t27-/m1/s1 |
| InChIK | CXRVYKXOEMQSQW-HHHXNRCGSA-N |
| TotalMolweight | 554.572 |
| Molweight | 554.572 |
| MonoisotopicMass | 554.111184 |
| CLogP | 5.7864 |
| CLogS | -6.929 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 392.37 |
| Relative PSA | 0.21424 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.7046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| 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-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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