methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H26N4O3S — CID 133183313

About methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133183313) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133183313
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3O)c2C)cc1
• InChI: InChI=1S/C28H26N4O3S/c1-17-16-21(18(2)31(17)20-13-11-19(12-14-20)27(34)35-3)26-25(22-8-6-7-15-29-22)30-28(36)32(26)23-9-4-5-10-24(23)33/h4-16,25-26,33H,1-3H3,(H,30,36)
• InChIKey: VATRDQZMBZGDKK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.16
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 methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133183313) is methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccccc3O)c2C)cc1.

What is the InChIKey of methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is VATRDQZMBZGDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-17-16-21(18(2)31(17)20-13-11-19(12-14-20)27(34)35-3)26-25(22-8-6-7-15-29-22)30-28(36)32(26)23-9-4-5-10-24(23)33/h4-16,25-26,33H,1-3H3,(H,30,36).

What are the key properties of methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 498.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-(2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).