2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C38H26N4O5S — CID 21172493

About 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172493) has the molecular formula C38H26N4O5S and a molecular weight of 650.72 g/mol. Its IUPAC name is 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172493
• Molecular Formula: C38H26N4O5S
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.16
• IUPAC Name: 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: O=C(O)c1cc(-c2ccc(NC(=O)C(SC3=N/C(=C\c4ccco4)C(=O)N3c3ccccc3)c3ccccc3)cc2)nc2ccccc12
• InChI: InChI=1S/C38H26N4O5S/c43-35(39-26-19-17-24(18-20-26)32-23-30(37(45)46)29-15-7-8-16-31(29)40-32)34(25-10-3-1-4-11-25)48-38-41-33(22-28-14-9-21-47-28)36(44)42(38)27-12-5-2-6-13-27/h1-23,34H,(H,39,43)(H,45,46)/b33-22-
• InChIKey: GSSNIOFIHXFJOW-NVMPUMLXSA-N
• XLogP: 8.05
• TPSA: 125.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	8.05
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-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21172493) is 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(NC(=O)C(SC3=N/C(=C\c4ccco4)C(=O)N3c3ccccc3)c3ccccc3)cc2)nc2ccccc12.

What is the InChIKey of 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is GSSNIOFIHXFJOW-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H26N4O5S/c43-35(39-26-19-17-24(18-20-26)32-23-30(37(45)46)29-15-7-8-16-31(29)40-32)34(25-10-3-1-4-11-25)48-38-41-33(22-28-14-9-21-47-28)36(44)42(38)27-12-5-2-6-13-27/h1-23,34H,(H,39,43)(H,45,46)/b33-22-.

What are the key properties of 2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

2-[4-[[2-[(4Z)-4-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 8.05, 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-(furan-2-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).