(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one

C27H20F2N4O4S — CID 2416986

About (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one (PubChem CID 2416986) has the molecular formula C27H20F2N4O4S and a molecular weight of 534.54 g/mol. Its IUPAC name is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
• PubChem CID: 2416986
• Molecular Formula: C27H20F2N4O4S
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.12
• IUPAC Name: (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(SCc3nnc(-c4ccccc4)o3)N(c3ccc(OC(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C27H20F2N4O4S/c1-35-20-11-7-17(8-12-20)15-22-25(34)33(19-9-13-21(14-10-19)36-26(28)29)27(30-22)38-16-23-31-32-24(37-23)18-5-3-2-4-6-18/h2-15,26H,16H2,1H3/b22-15-
• InChIKey: LFLVBJDJZBMHHX-JCMHNJIXSA-N
• XLogP: 6.02
• TPSA: 90.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one?

The IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one (CID 2416986) is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one.

What is the SMILES notation for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one?

The canonical SMILES for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3nnc(-c4ccccc4)o3)N(c3ccc(OC(F)F)cc3)C2=O)cc1.

What is the InChIKey of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one?

The InChIKey is LFLVBJDJZBMHHX-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H20F2N4O4S/c1-35-20-11-7-17(8-12-20)15-22-25(34)33(19-9-13-21(14-10-19)36-26(28)29)27(30-22)38-16-23-31-32-24(37-23)18-5-3-2-4-6-18/h2-15,26H,16H2,1H3/b22-15-.

What are the key properties of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one?

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one has a molecular weight of 534.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 2416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).