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

C34H30N4O3S — CID 133183575

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

3-[2,5-dimethyl-3-[3-[4-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133183575) 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-(2-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-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 133183575
• Molecular Formula: C34H30N4O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.20
• IUPAC Name: 3-[2,5-dimethyl-3-[3-[4-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1
• InChI: InChI=1S/C34H30N4O3S/c1-21-9-4-5-13-30(21)41-27-16-14-25(15-17-27)38-32(31(36-34(38)42)29-12-6-7-18-35-29)28-19-22(2)37(23(28)3)26-11-8-10-24(20-26)33(39)40/h4-20,31-32H,1-3H3,(H,36,42)(H,39,40)
• InChIKey: ZDAFDMGDTSAGII-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-(2-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-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133183575) is 3-[2,5-dimethyl-3-[3-[4-(2-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-(2-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-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)cc1.

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

The InChIKey is ZDAFDMGDTSAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-21-9-4-5-13-30(21)41-27-16-14-25(15-17-27)38-32(31(36-34(38)42)29-12-6-7-18-35-29)28-19-22(2)37(23(28)3)26-11-8-10-24(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-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2,5-dimethyl-3-[3-[4-(2-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-(2-methylphenoxy)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133183575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).