(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C26H21N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C26H21N3O3S |
| Smiles | Cc(cc1)ccc1/C(/O)=C(/C(c1cnccc1)N(C1=O)c2nc(c(C)cc(C)c3)c3s2)\C1=O |
| InChI | InChI=1S/C26H21N3O3S/c1-14-6-8-17(9-7-14)23(30)20-22(18-5-4-10-27-13-18)29(25(32)24(20)31)26-28-21-16(3)11-15(2)12-19(21)33-26/h4-13,22,30H,1-3H3/t22-/m1/s1 |
| InChIK | FFVBFCYZCGWARO-JOCHJYFZSA-N |
| TotalMolweight | 455.537 |
| Molweight | 455.537 |
| MonoisotopicMass | 455.130362 |
| CLogP | 4.2675 |
| CLogS | -5.197 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 331.69 |
| Relative PSA | 0.25635 |
| PolarSurfaceArea | 111.63 |
| Druglikeness | -0.20362 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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