2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

C31H32N2O2S — CID 5137062

About 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one

2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (PubChem CID 5137062) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

Molecular Properties

• Compound Name: 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• PubChem CID: 5137062
• Molecular Formula: C31H32N2O2S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
• SMILES: CCc1ccc(C(=O)C(C)SC2=NC(=Cc3ccc(C(C)C)cc3)C(=O)N2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H32N2O2S/c1-6-23-9-15-26(16-10-23)29(34)22(5)36-31-32-28(19-24-11-13-25(14-12-24)20(2)3)30(35)33(31)27-17-7-21(4)8-18-27/h7-20,22H,6H2,1-5H3
• InChIKey: QLUJRODTWSDMGS-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 49.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	7.43
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-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The IUPAC name of 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one (CID 5137062) is 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one.

What is the SMILES notation for 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The canonical SMILES for 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is CCc1ccc(C(=O)C(C)SC2=NC(=Cc3ccc(C(C)C)cc3)C(=O)N2c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

The InChIKey is QLUJRODTWSDMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-6-23-9-15-26(16-10-23)29(34)22(5)36-31-32-28(19-24-11-13-25(14-12-24)20(2)3)30(35)33(31)27-17-7-21(4)8-18-27/h7-20,22H,6H2,1-5H3.

What are the key properties of 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one?

2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one has a molecular weight of 496.68 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 5137062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).