2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

C34H27N5O4S — CID 21171524

About 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21171524) has the molecular formula C34H27N5O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21171524
• Molecular Formula: C34H27N5O4S
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.18
• IUPAC Name: 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: CC(SC1=N/C(=C\c2ccn(C)c2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
• InChI: InChI=1S/C34H27N5O4S/c1-21(44-34-37-30(18-22-16-17-38(2)20-22)32(41)39(34)25-8-4-3-5-9-25)31(40)35-24-14-12-23(13-15-24)29-19-27(33(42)43)26-10-6-7-11-28(26)36-29/h3-21H,1-2H3,(H,35,40)(H,42,43)/b30-18-
• InChIKey: XBIRYEBMZDAYGX-YKQZZPSBSA-N
• XLogP: 6.44
• TPSA: 116.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21171524) is 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is CC(SC1=N/C(=C\c2ccn(C)c2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.

What is the InChIKey of 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is XBIRYEBMZDAYGX-YKQZZPSBSA-N. The full InChI is InChI=1S/C34H27N5O4S/c1-21(44-34-37-30(18-22-16-17-38(2)20-22)32(41)39(34)25-8-4-3-5-9-25)31(40)35-24-14-12-23(13-15-24)29-19-27(33(42)43)26-10-6-7-11-28(26)36-29/h3-21H,1-2H3,(H,35,40)(H,42,43)/b30-18-.

What are the key properties of 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 601.69 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21171524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).