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

C27H23N3O4S — CID 133183160

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

methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133183160) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133183160
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccccc2OC)o1
• InChI: InChI=1S/C27H23N3O4S/c1-32-22-13-6-5-12-20(22)30-25(24(29-27(30)35)19-11-7-8-16-28-19)23-15-14-21(34-23)17-9-3-4-10-18(17)26(31)33-2/h3-16,24-25H,1-2H3,(H,29,35)
• InChIKey: OOAMBCFSJGAXMF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133183160) is methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2c2ccccc2OC)o1.

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

The InChIKey is OOAMBCFSJGAXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-32-22-13-6-5-12-20(22)30-25(24(29-27(30)35)19-11-7-8-16-28-19)23-15-14-21(34-23)17-9-3-4-10-18(17)26(31)33-2/h3-16,24-25H,1-2H3,(H,29,35).

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

methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 485.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-(2-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133183160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).