2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C24H21FN4O3S — CID 24527106

About 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide

2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 24527106) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
• PubChem CID: 24527106
• Molecular Formula: C24H21FN4O3S
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.13
• IUPAC Name: 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
• SMILES: CCC(SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)C(=O)Nc1cc(C)on1
• InChI: InChI=1S/C24H21FN4O3S/c1-3-20(22(30)27-21-13-15(2)32-28-21)33-24-26-19(14-16-7-5-4-6-8-16)23(31)29(24)18-11-9-17(25)10-12-18/h4-14,20H,3H2,1-2H3,(H,27,28,30)/b19-14-
• InChIKey: WCLWZBTYEQUDSS-RGEXLXHISA-N
• XLogP: 5.02
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?

The IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 24527106) is 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

What is the SMILES notation for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?

The canonical SMILES for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCC(SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1)C(=O)Nc1cc(C)on1.

What is the InChIKey of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?

The InChIKey is WCLWZBTYEQUDSS-RGEXLXHISA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-3-20(22(30)27-21-13-15(2)32-28-21)33-24-26-19(14-16-7-5-4-6-8-16)23(31)29(24)18-11-9-17(25)10-12-18/h4-14,20H,3H2,1-2H3,(H,27,28,30)/b19-14-.

What are the key properties of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide?

2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 464.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 24527106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).