2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

C35H25FN4O4S — CID 21171886

About 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21171886) has the molecular formula C35H25FN4O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21171886
• Molecular Formula: C35H25FN4O4S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: CC(SC1=N/C(=C\c2ccc(F)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
• InChI: InChI=1S/C35H25FN4O4S/c1-21(45-35-39-31(19-22-11-15-24(36)16-12-22)33(42)40(35)26-7-3-2-4-8-26)32(41)37-25-17-13-23(14-18-25)30-20-28(34(43)44)27-9-5-6-10-29(27)38-30/h2-21H,1H3,(H,37,41)(H,43,44)/b31-19-
• InChIKey: YHDZBXXUIYWYRY-DXJNIWACSA-N
• XLogP: 7.24
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
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-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21171886) is 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is CC(SC1=N/C(=C\c2ccc(F)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.

What is the InChIKey of 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is YHDZBXXUIYWYRY-DXJNIWACSA-N. The full InChI is InChI=1S/C35H25FN4O4S/c1-21(45-35-39-31(19-22-11-15-24(36)16-12-22)33(42)40(35)26-7-3-2-4-8-26)32(41)37-25-17-13-23(14-18-25)30-20-28(34(43)44)27-9-5-6-10-29(27)38-30/h2-21H,1H3,(H,37,41)(H,43,44)/b31-19-.

What are the key properties of 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 616.67 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21171886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).