1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
Formula:C28H20N3O3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is not a drug-like molecule.
| MolName | 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one |
| MolecularFormula | C28H20N3O3BrS2 |
| Smiles | OC(C(N(C1c2cccc(Br)c2)c2nnc(SCc3ccccc3)s2)=O)=C1C(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C28H20BrN3O3S2/c29-21-13-7-12-20(16-21)24-23(22(33)15-14-18-8-3-1-4-9-18)25(34)26(35)32(24)27-30-31-28(37-27)36-17-19-10-5-2-6-11-19/h1-16,24,34H,17H2/t24-/m1/s1 |
| InChIK | KAQPDDKSMKFIBV-XMMPIXPASA-N |
| TotalMolweight | 590.521 |
| Molweight | 590.521 |
| MonoisotopicMass | 589.012943 |
| CLogP | 5.9643 |
| CLogS | -7.745 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 396.45 |
| Relative PSA | 0.2586 |
| PolarSurfaceArea | 136.93 |
| Druglikeness | 3.4606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one | 2 - 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-bromophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
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