(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H15N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H15N3O5S |
| Smiles | [O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C24H15N3O5S/c28-21(15-6-2-1-3-7-15)19-20(14-10-12-16(13-11-14)27(31)32)26(23(30)22(19)29)24-25-17-8-4-5-9-18(17)33-24/h1-13,20,28H/t20-/m1/s1 |
| InChIK | XJCUJGPDYIPXRU-HXUWFJFHSA-N |
| TotalMolweight | 457.465 |
| Molweight | 457.465 |
| MonoisotopicMass | 457.073242 |
| CLogP | 3.3151 |
| CLogS | -5.42 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 319.82 |
| Relative PSA | 0.32668 |
| PolarSurfaceArea | 144.56 |
| Druglikeness | -5.2227 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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