(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C25H18N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C25H18N4O4S2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
| InChI | InChI=1S/C25H18N4O4S2/c30-18-8-4-7-17(13-18)20-19(21(31)16-9-11-26-12-10-16)22(32)23(33)29(20)24-27-28-25(35-24)34-14-15-5-2-1-3-6-15/h1-13,20,30-31H,14H2/t20-/m1/s1 |
| InChIK | ROXOFQZXPGFPIA-HXUWFJFHSA-N |
| TotalMolweight | 502.574 |
| Molweight | 502.574 |
| MonoisotopicMass | 502.076946 |
| CLogP | 3.3868 |
| CLogS | -5.11 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 356.43 |
| Relative PSA | 0.35516 |
| PolarSurfaceArea | 170.05 |
| Druglikeness | 1.2567 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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