(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H12N3O5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H12N3O5ClS |
| Smiles | [O-][N+](c1c(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Cl)\O)N2c2nccs2)cccc1)=O |
| InChI | InChI=1S/C20H12ClN3O5S/c21-12-7-5-11(6-8-12)17(25)15-16(13-3-1-2-4-14(13)24(28)29)23(19(27)18(15)26)20-22-9-10-30-20/h1-10,16,25H/t16-/m1/s1 |
| InChIK | DYLNADAKNRJIIG-MRXNPFEDSA-N |
| TotalMolweight | 441.85 |
| Molweight | 441.85 |
| MonoisotopicMass | 441.018619 |
| CLogP | 2.744 |
| CLogS | -4.922 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.64 |
| Relative PSA | 0.34753 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -4.815 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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