(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C25H16N4O3Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C25H16N4O3Cl2S2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O |
| InChI | InChI=1S/C25H16Cl2N4O3S2/c26-17-7-6-16(12-18(17)27)20-19(21(32)15-8-10-28-11-9-15)22(33)23(34)31(20)24-29-30-25(36-24)35-13-14-4-2-1-3-5-14/h1-12,20,32H,13H2/t20-/m1/s1 |
| InChIK | ZZVOWJHQNRHARL-HXUWFJFHSA-N |
| TotalMolweight | 555.465 |
| Molweight | 555.465 |
| MonoisotopicMass | 554.004085 |
| CLogP | 4.9445 |
| CLogS | -6.878 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 380.92 |
| Relative PSA | 0.29794 |
| PolarSurfaceArea | 149.82 |
| Druglikeness | 1.2975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| 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-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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