(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C31H21N2O4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C31H21N2O4FS |
| Smiles | O/C(/c1ccccc1)=C(\C(c(cc1)ccc1OCc1ccccc1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C31H21FN2O4S/c32-22-13-16-24-25(17-22)39-31(33-24)34-27(26(29(36)30(34)37)28(35)21-9-5-2-6-10-21)20-11-14-23(15-12-20)38-18-19-7-3-1-4-8-19/h1-17,27,35H,18H2/t27-/m1/s1 |
| InChIK | ZRCQVWPMGXMWFA-HHHXNRCGSA-N |
| TotalMolweight | 536.582 |
| Molweight | 536.582 |
| MonoisotopicMass | 536.120606 |
| CLogP | 5.6856 |
| CLogS | -6.615 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 386.02 |
| Relative PSA | 0.21776 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | -1.7046 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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