2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

C28H25FN2O2S — CID 3346801

About 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (PubChem CID 3346801) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• PubChem CID: 3346801
• Molecular Formula: C28H25FN2O2S
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H25FN2O2S/c1-18(2)21-8-6-20(7-9-21)16-25-27(33)31(24-14-4-19(3)5-15-24)28(30-25)34-17-26(32)22-10-12-23(29)13-11-22/h4-16,18H,17H2,1-3H3
• InChIKey: NYXUONXDOKBNOH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 49.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (CID 3346801) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is Cc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCC(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The InChIKey is NYXUONXDOKBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2S/c1-18(2)21-8-6-20(7-9-21)16-25-27(33)31(24-14-4-19(3)5-15-24)28(30-25)34-17-26(32)22-10-12-23(29)13-11-22/h4-16,18H,17H2,1-3H3.

What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 472.59 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 3346801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).