(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C22H12N2O3F2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H12N2O3F2S2 |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c1cccs1)N(C1=O)c2nc(ccc(F)c3)c3s2)/C1=O |
| InChI | InChI=1S/C22H12F2N2O3S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-30-15)26(21(29)20(17)28)22-25-14-8-7-13(24)10-16(14)31-22/h1-10,18,27H/b19-17+/t18-/m0/s1 |
| InChIK | FBBVBIPMXAVTRP-GHNGSUTGSA-N |
| TotalMolweight | 454.476 |
| Molweight | 454.476 |
| MonoisotopicMass | 454.025739 |
| CLogP | 4.3049 |
| CLogS | -5.598 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.79 |
| Relative PSA | 0.30979 |
| PolarSurfaceArea | 126.98 |
| Druglikeness | -0.17683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| 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-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
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