About (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 35369958) has the molecular formula C25H16ClFN4O2S
and a molecular weight of 490.95 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
Molecular Properties
| Compound Name | (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one |
|---|
| PubChem CID | 35369958 |
|---|
| Molecular Formula | C25H16ClFN4O2S |
|---|
| Molecular Weight | 490.95 g/mol |
|---|
| Exact Mass | 490.07 |
|---|
| IUPAC Name | (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one |
|---|
| SMILES | O=C1/C(=C\c2ccccc2)N=C(SCc2nnc(-c3ccccc3Cl)o2)N1c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C25H16ClFN4O2S/c26-20-9-5-4-8-19(20)23-30-29-22(33-23)15-34-25-28-21(14-16-6-2-1-3-7-16)24(32)31(25)18-12-10-17(27)11-13-18/h1-14H,15H2/b21-14+ |
|---|
| InChIKey | DGYXRFHPZMOBPP-KGENOOAVSA-N |
|---|
| XLogP | 6.21 |
|---|
| TPSA | 71.59 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 490.95 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (CID 35369958) is (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is O=C1/C(=C\c2ccccc2)N=C(SCc2nnc(-c3ccccc3Cl)o2)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is DGYXRFHPZMOBPP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H16ClFN4O2S/c26-20-9-5-4-8-19(20)23-30-29-22(33-23)15-34-25-28-21(14-16-6-2-1-3-7-16)24(32)31(25)18-12-10-17(27)11-13-18/h1-14H,15H2/b21-14+.
What are the key properties of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 490.95 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 35369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).