(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H13N3O5F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H13N3O5F2S |
| Smiles | [O-][N+](c1ccc([C@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3F)\O)N2c2nc(ccc(F)c3)c3s2)cc1)=O |
| InChI | InChI=1S/C24H13F2N3O5S/c25-14-5-1-13(2-6-14)21(30)19-20(12-3-8-16(9-4-12)29(33)34)28(23(32)22(19)31)24-27-17-10-7-15(26)11-18(17)35-24/h1-11,20,30H/t20-/m1/s1 |
| InChIK | LPCIEZPOZKOLHI-HXUWFJFHSA-N |
| TotalMolweight | 493.445 |
| Molweight | 493.445 |
| MonoisotopicMass | 493.054398 |
| CLogP | 3.5167 |
| CLogS | -6.048 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 332.52 |
| Relative PSA | 0.31421 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -6.5627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off