(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

C22H14ClFN2O2S2 — CID 16544038

About (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one

(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 16544038) has the molecular formula C22H14ClFN2O2S2 and a molecular weight of 456.95 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
• PubChem CID: 16544038
• Molecular Formula: C22H14ClFN2O2S2
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.02
• IUPAC Name: (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
• SMILES: O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccc(Cl)s1
• InChI: InChI=1S/C22H14ClFN2O2S2/c23-20-11-10-19(30-20)18(27)13-29-22-25-17(12-14-4-2-1-3-5-14)21(28)26(22)16-8-6-15(24)7-9-16/h1-12H,13H2/b17-12+
• InChIKey: SSMYRMGKERGPMU-SFQUDFHCSA-N
• XLogP: 5.90
• TPSA: 49.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?

The IUPAC name of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one (CID 16544038) is (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one.

What is the SMILES notation for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?

The canonical SMILES for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is O=C(CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)c1ccc(Cl)s1.

What is the InChIKey of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?

The InChIKey is SSMYRMGKERGPMU-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H14ClFN2O2S2/c23-20-11-10-19(30-20)18(27)13-29-22-25-17(12-14-4-2-1-3-5-14)21(28)26(22)16-8-6-15(24)7-9-16/h1-12H,13H2/b17-12+.

What are the key properties of (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one?

(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 456.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 16544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).