3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C34H30N4O3S — CID 133183743

About 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133183743) has the molecular formula C34H30N4O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 133183743
• Molecular Formula: C34H30N4O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)cc2)cc1
• InChI: InChI=1S/C34H30N4O3S/c1-21-10-14-27(15-11-21)41-28-16-12-25(13-17-28)38-32(31(36-34(38)42)30-9-4-5-18-35-30)29-19-22(2)37(23(29)3)26-8-6-7-24(20-26)33(39)40/h4-20,31-32H,1-3H3,(H,36,42)(H,39,40)
• InChIKey: YJKHTWXBHVSEHM-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133183743) is 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)cc2)cc1.

What is the InChIKey of 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is YJKHTWXBHVSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-21-10-14-27(15-11-21)41-28-16-12-25(13-17-28)38-32(31(36-34(38)42)30-9-4-5-18-35-30)29-19-22(2)37(23(29)3)26-8-6-7-24(20-26)33(39)40/h4-20,31-32H,1-3H3,(H,36,42)(H,39,40).

What are the key properties of 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 574.71 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[3-[4-(4-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133183743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).