2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

C38H32N4O4S — CID 21172337

About 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172337) has the molecular formula C38H32N4O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172337
• Molecular Formula: C38H32N4O4S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.21
• IUPAC Name: 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
• SMILES: CC(SC1=N/C(=C\c2ccc(C(C)C)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
• InChI: InChI=1S/C38H32N4O4S/c1-23(2)26-15-13-25(14-16-26)21-34-36(44)42(29-9-5-4-6-10-29)38(41-34)47-24(3)35(43)39-28-19-17-27(18-20-28)33-22-31(37(45)46)30-11-7-8-12-32(30)40-33/h4-24H,1-3H3,(H,39,43)(H,45,46)/b34-21-
• InChIKey: RAFVNEQUNPLWDR-ZXSNDDASSA-N
• XLogP: 8.23
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	8.23
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)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21172337) is 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is CC(SC1=N/C(=C\c2ccc(C(C)C)cc2)C(=O)N1c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.

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

The InChIKey is RAFVNEQUNPLWDR-ZXSNDDASSA-N. The full InChI is InChI=1S/C38H32N4O4S/c1-23(2)26-15-13-25(14-16-26)21-34-36(44)42(29-9-5-4-6-10-29)38(41-34)47-24(3)35(43)39-28-19-17-27(18-20-28)33-22-31(37(45)46)30-11-7-8-12-32(30)40-33/h4-24H,1-3H3,(H,39,43)(H,45,46)/b34-21-.

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

2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 640.77 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).