4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C29H28N4O4S — CID 133223849

About 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133223849) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 133223849
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c1
• InChI: InChI=1S/C29H28N4O4S/c1-17-15-22(18(2)32(17)20-10-8-19(9-11-20)28(34)35)27-26(23-7-5-6-14-30-23)31-29(38)33(27)24-16-21(36-3)12-13-25(24)37-4/h5-16,26-27H,1-4H3,(H,31,38)(H,34,35)
• InChIKey: NOCBUXXOTFRGSH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133223849) is 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1ccc(OC)c(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c1.

What is the InChIKey of 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is NOCBUXXOTFRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-17-15-22(18(2)32(17)20-10-8-19(9-11-20)28(34)35)27-26(23-7-5-6-14-30-23)31-29(38)33(27)24-16-21(36-3)12-13-25(24)37-4/h5-16,26-27H,1-4H3,(H,31,38)(H,34,35).

What are the key properties of 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 528.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133223849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).