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

C36H28N4O4S — CID 21171790

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

2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21171790) has the molecular formula C36H28N4O4S and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21171790
• Molecular Formula: C36H28N4O4S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.18
• IUPAC Name: 2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: Cc1ccccc1/C=C1\N=C(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C36H28N4O4S/c1-22-10-6-7-11-25(22)20-32-34(42)40(27-12-4-3-5-13-27)36(39-32)45-23(2)33(41)37-26-18-16-24(17-19-26)31-21-29(35(43)44)28-14-8-9-15-30(28)38-31/h3-21,23H,1-2H3,(H,37,41)(H,43,44)/b32-20-
• InChIKey: PZFYTVUYCVLZMY-RGXNXFOYSA-N
• XLogP: 7.41
• 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	612.71
LogP ≤ 5	7.41
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-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21171790) is 2-[4-[2-[(4Z)-4-[(2-methylphenyl)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-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is Cc1ccccc1/C=C1\N=C(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)N(c2ccccc2)C1=O.

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

The InChIKey is PZFYTVUYCVLZMY-RGXNXFOYSA-N. The full InChI is InChI=1S/C36H28N4O4S/c1-22-10-6-7-11-25(22)20-32-34(42)40(27-12-4-3-5-13-27)36(39-32)45-23(2)33(41)37-26-18-16-24(17-19-26)31-21-29(35(43)44)28-14-8-9-15-30(28)38-31/h3-21,23H,1-2H3,(H,37,41)(H,43,44)/b32-20-.

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

2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 612.71 g/mol, XLogP of 7.41, 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-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21171790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).