(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Formula:C20H12N4O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
| MolecularFormula | C20H12N4O7S |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cccc1)c1[N+]([O-])=O)N(C1=O)c2nccs2)\C1=O)=O |
| InChI | InChI=1S/C20H12N4O7S/c25-17(11-5-7-12(8-6-11)23(28)29)15-16(13-3-1-2-4-14(13)24(30)31)22(19(27)18(15)26)20-21-9-10-32-20/h1-10,16,25H/t16-/m1/s1 |
| InChIK | NXCXBKANBUNLKU-MRXNPFEDSA-N |
| TotalMolweight | 452.402 |
| Molweight | 452.402 |
| MonoisotopicMass | 452.042671 |
| CLogP | 1.2164 |
| CLogS | -4.646 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 308.89 |
| Relative PSA | 0.43673 |
| PolarSurfaceArea | 190.38 |
| Druglikeness | -4.8719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.40625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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