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

C28H24N4O4S — CID 133157020

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

2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 133157020) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 133157020
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1ccccc1C(=O)O
• InChI: InChI=1S/C28H24N4O4S/c1-16-13-20(17(2)31(16)22-9-4-3-7-19(22)27(33)34)26-25(21-8-5-6-12-29-21)30-28(37)32(26)18-10-11-23-24(14-18)36-15-35-23/h3-14,25-26H,15H2,1-2H3,(H,30,37)(H,33,34)
• InChIKey: VQYWXPBYHDVAFV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.09
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 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 133157020) is 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c(C)n1-c1ccccc1C(=O)O.

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

The InChIKey is VQYWXPBYHDVAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-16-13-20(17(2)31(16)22-9-4-3-7-19(22)27(33)34)26-25(21-8-5-6-12-29-21)30-28(37)32(26)18-10-11-23-24(14-18)36-15-35-23/h3-14,25-26H,15H2,1-2H3,(H,30,37)(H,33,34).

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

2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 512.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133157020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).