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

C36H28N4O6S — CID 21172392

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

2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172392) has the molecular formula C36H28N4O6S and a molecular weight of 644.71 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172392
• Molecular Formula: C36H28N4O6S
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.17
• IUPAC Name: 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: COc1cccc(/C=C2\N=C(SC(C)C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)N(c3ccccc3)C2=O)c1O
• InChI: InChI=1S/C36H28N4O6S/c1-21(33(42)37-24-17-15-22(16-18-24)29-20-27(35(44)45)26-12-6-7-13-28(26)38-29)47-36-39-30(19-23-9-8-14-31(46-2)32(23)41)34(43)40(36)25-10-4-3-5-11-25/h3-21,41H,1-2H3,(H,37,42)(H,44,45)/b30-19-
• InChIKey: DCUOULNQWWGWKR-FSGOGVSDSA-N
• XLogP: 6.82
• TPSA: 141.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21172392) is 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is COc1cccc(/C=C2\N=C(SC(C)C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)N(c3ccccc3)C2=O)c1O.

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

The InChIKey is DCUOULNQWWGWKR-FSGOGVSDSA-N. The full InChI is InChI=1S/C36H28N4O6S/c1-21(33(42)37-24-17-15-22(16-18-24)29-20-27(35(44)45)26-12-6-7-13-28(26)38-29)47-36-39-30(19-23-9-8-14-31(46-2)32(23)41)34(43)40(36)25-10-4-3-5-11-25/h3-21,41H,1-2H3,(H,37,42)(H,44,45)/b30-19-.

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

2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 644.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).