(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C32H24N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C32H24N4O4S2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
| InChI | InChI=1S/C32H24N4O4S2/c37-28(23-14-16-33-17-15-23)26-27(24-12-7-13-25(18-24)40-19-21-8-3-1-4-9-21)36(30(39)29(26)38)31-34-35-32(42-31)41-20-22-10-5-2-6-11-22/h1-18,27,37H,19-20H2/t27-/m1/s1 |
| InChIK | SMJPQWMCFIVHCI-HHHXNRCGSA-N |
| TotalMolweight | 592.699 |
| Molweight | 592.699 |
| MonoisotopicMass | 592.123896 |
| CLogP | 5.0806 |
| CLogS | -6.747 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 433.6 |
| Relative PSA | 0.2848 |
| PolarSurfaceArea | 159.05 |
| Druglikeness | 1.0418 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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