2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C32H25N3O5S — CID 133183975

About 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133183975) has the molecular formula C32H25N3O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133183975
• Molecular Formula: C32H25N3O5S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccccc4C(=O)O)o3)cc2)cc1
• InChI: InChI=1S/C32H25N3O5S/c1-38-21-13-15-23(16-14-21)39-22-11-9-20(10-12-22)35-30(29(34-32(35)41)26-8-4-5-19-33-26)28-18-17-27(40-28)24-6-2-3-7-25(24)31(36)37/h2-19,29-30H,1H3,(H,34,41)(H,36,37)
• InChIKey: SAYYDJKJOHNVPM-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
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 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133183975) is 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccccc4C(=O)O)o3)cc2)cc1.

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

The InChIKey is SAYYDJKJOHNVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5S/c1-38-21-13-15-23(16-14-21)39-22-11-9-20(10-12-22)35-30(29(34-32(35)41)26-8-4-5-19-33-26)28-18-17-27(40-28)24-6-2-3-7-25(24)31(36)37/h2-19,29-30H,1H3,(H,34,41)(H,36,37).

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

2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 563.64 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(4-methoxyphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133183975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).