2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C43H34N4O7S — CID 21173237

About 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21173237) has the molecular formula C43H34N4O7S and a molecular weight of 750.83 g/mol. Its IUPAC name is 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21173237
• Molecular Formula: C43H34N4O7S
• Molecular Weight: 750.83 g/mol
• Exact Mass: 750.21
• IUPAC Name: 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: COc1cc(OC)c(OC)cc1/C=C1/N=C(SC(C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C43H34N4O7S/c1-52-36-25-38(54-3)37(53-2)23-28(36)22-35-41(49)47(30-14-8-5-9-15-30)43(46-35)55-39(27-12-6-4-7-13-27)40(48)44-29-20-18-26(19-21-29)34-24-32(42(50)51)31-16-10-11-17-33(31)45-34/h4-25,39H,1-3H3,(H,44,48)(H,50,51)/b35-22+
• InChIKey: OXGFMWKRDUOTEJ-FADJLKOXSA-N
• XLogP: 8.48
• TPSA: 139.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.83
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21173237) is 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is COc1cc(OC)c(OC)cc1/C=C1/N=C(SC(C(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)c2ccccc2)N(c2ccccc2)C1=O.

What is the InChIKey of 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is OXGFMWKRDUOTEJ-FADJLKOXSA-N. The full InChI is InChI=1S/C43H34N4O7S/c1-52-36-25-38(54-3)37(53-2)23-28(36)22-35-41(49)47(30-14-8-5-9-15-30)43(46-35)55-39(27-12-6-4-7-13-27)40(48)44-29-20-18-26(19-21-29)34-24-32(42(50)51)31-16-10-11-17-33(31)45-34/h4-25,39H,1-3H3,(H,44,48)(H,50,51)/b35-22+.

What are the key properties of 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 750.83 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21173237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).