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

C36H28N4O5S — CID 21172118

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

2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172118) has the molecular formula C36H28N4O5S and a molecular weight of 628.71 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172118
• Molecular Formula: C36H28N4O5S
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: COc1ccccc1/C=C1\N=C(SC(C)C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C36H28N4O5S/c1-22(33(41)37-25-18-16-23(17-19-25)30-21-28(35(43)44)27-13-7-8-14-29(27)38-30)46-36-39-31(20-24-10-6-9-15-32(24)45-2)34(42)40(36)26-11-4-3-5-12-26/h3-22H,1-2H3,(H,37,41)(H,43,44)/b31-20-
• InChIKey: VHNZJYFHTOOAOC-GTWSWNCMSA-N
• XLogP: 7.11
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	7.11
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-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21172118) is 2-[4-[2-[(4Z)-4-[(2-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-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is COc1ccccc1/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-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is VHNZJYFHTOOAOC-GTWSWNCMSA-N. The full InChI is InChI=1S/C36H28N4O5S/c1-22(33(41)37-25-18-16-23(17-19-25)30-21-28(35(43)44)27-13-7-8-14-29(27)38-30)46-36-39-31(20-24-10-6-9-15-32(24)45-2)34(42)40(36)26-11-4-3-5-12-26/h3-22H,1-2H3,(H,37,41)(H,43,44)/b31-20-.

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

2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 628.71 g/mol, XLogP of 7.11, 8 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-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).