methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C29H27N3O3S — CID 133182163

About methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133182163) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133182163
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1
• InChI: InChI=1S/C29H27N3O3S/c1-18(2)19-11-13-20(14-12-19)32-27(26(31-29(32)36)23-10-6-7-17-30-23)25-16-15-24(35-25)21-8-4-5-9-22(21)28(33)34-3/h4-18,26-27H,1-3H3,(H,31,36)
• InChIKey: SKJDWVFCUDDUDC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133182163) is methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(C(C)C)cc2)o1.

What is the InChIKey of methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is SKJDWVFCUDDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-18(2)19-11-13-20(14-12-19)32-27(26(31-29(32)36)23-10-6-7-17-30-23)25-16-15-24(35-25)21-8-4-5-9-22(21)28(33)34-3/h4-18,26-27H,1-3H3,(H,31,36).

What are the key properties of methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 497.62 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133182163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).