(4E)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C24H15N2O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C24H15N2O3BrS |
| Smiles | O/C(/c1ccccc1)=C(\C(c1ccccc1)N(C1=O)c2nc(ccc(Br)c3)c3s2)/C1=O |
| InChI | InChI=1S/C24H15BrN2O3S/c25-16-11-12-17-18(13-16)31-24(26-17)27-20(14-7-3-1-4-8-14)19(22(29)23(27)30)21(28)15-9-5-2-6-10-15/h1-13,20,28H/t20-/m1/s1 |
| InChIK | ABUZQSOHRNCQMM-HXUWFJFHSA-N |
| TotalMolweight | 491.364 |
| Molweight | 491.364 |
| MonoisotopicMass | 489.998674 |
| CLogP | 4.9619 |
| CLogS | -5.794 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 314.78 |
| Relative PSA | 0.23528 |
| PolarSurfaceArea | 98.74 |
| Druglikeness | -1.9503 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
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