(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H13N3O5ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H13N3O5ClFS |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c2nc(ccc(F)c3)c3s2)c1)=O |
| InChI | InChI=1S/C24H13ClFN3O5S/c25-14-6-4-12(5-7-14)21(30)19-20(13-2-1-3-16(10-13)29(33)34)28(23(32)22(19)31)24-27-17-9-8-15(26)11-18(17)35-24/h1-11,20,30H/t20-/m1/s1 |
| InChIK | AKDSEZVMESMNMA-HXUWFJFHSA-N |
| TotalMolweight | 509.9 |
| Molweight | 509.9 |
| MonoisotopicMass | 509.024847 |
| CLogP | 4.0219 |
| CLogS | -6.47 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 341.59 |
| Relative PSA | 0.30586 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -6.5045 |
| 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 | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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