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

C34H23FN4O4S — CID 21171541

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

2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21171541) has the molecular formula C34H23FN4O4S and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21171541
• Molecular Formula: C34H23FN4O4S
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.14
• IUPAC Name: 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: O=C(CSC1=N/C(=C\c2ccccc2F)C(=O)N1c1ccccc1)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
• InChI: InChI=1S/C34H23FN4O4S/c35-27-12-6-4-8-22(27)18-30-32(41)39(24-9-2-1-3-10-24)34(38-30)44-20-31(40)36-23-16-14-21(15-17-23)29-19-26(33(42)43)25-11-5-7-13-28(25)37-29/h1-19H,20H2,(H,36,40)(H,42,43)/b30-18-
• InChIKey: WFIHFEZLKYHYBQ-YKQZZPSBSA-N
• XLogP: 6.85
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.85
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-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21171541) is 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is O=C(CSC1=N/C(=C\c2ccccc2F)C(=O)N1c1ccccc1)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.

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

The InChIKey is WFIHFEZLKYHYBQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C34H23FN4O4S/c35-27-12-6-4-8-22(27)18-30-32(41)39(24-9-2-1-3-10-24)34(38-30)44-20-31(40)36-23-16-14-21(15-17-23)29-19-26(33(42)43)25-11-5-7-13-28(25)37-29/h1-19H,20H2,(H,36,40)(H,42,43)/b30-18-.

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

2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 602.65 g/mol, XLogP of 6.85, 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-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21171541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).