4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C29H26N4O5S — CID 100564780

About 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100564780) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100564780
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC
• InChI: InChI=1S/C29H26N4O5S/c1-3-25(34)31-20-12-11-19(16-24(20)37-2)33-27(26(32-29(33)39)21-6-4-5-15-30-21)23-14-13-22(38-23)17-7-9-18(10-8-17)28(35)36/h4-16,26-27H,3H2,1-2H3,(H,31,34)(H,32,39)(H,35,36)/t26-,27-/m1/s1
• InChIKey: CLMYTYXTWMDWQB-KAYWLYCHSA-N
• XLogP: 5.57
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100564780) is 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC.

What is the InChIKey of 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is CLMYTYXTWMDWQB-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-3-25(34)31-20-12-11-19(16-24(20)37-2)33-27(26(32-29(33)39)21-6-4-5-15-30-21)23-14-13-22(38-23)17-7-9-18(10-8-17)28(35)36/h4-16,26-27H,3H2,1-2H3,(H,31,34)(H,32,39)(H,35,36)/t26-,27-/m1/s1.

What are the key properties of 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 542.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4S,5S)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100564780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).