(4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H14N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H14N3O3ClS |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(/C(c1cnccc1)N(C1=O)c2nc(cccc3)c3s2)\C1=O |
| InChI | InChI=1S/C23H14ClN3O3S/c24-15-9-7-13(8-10-15)20(28)18-19(14-4-3-11-25-12-14)27(22(30)21(18)29)23-26-16-5-1-2-6-17(16)31-23/h1-12,19,28H/t19-/m1/s1 |
| InChIK | WQEWJCTZCZNWBP-LJQANCHMSA-N |
| TotalMolweight | 447.901 |
| Molweight | 447.901 |
| MonoisotopicMass | 447.044439 |
| CLogP | 3.8418 |
| CLogS | -4.901 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 310.33 |
| Relative PSA | 0.274 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -0.10992 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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