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

C27H23N3O3S — CID 133181181

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

methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate (PubChem CID 133181181) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
• PubChem CID: 133181181
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-32-26(31)20-12-10-19(11-13-20)22-14-15-23(33-22)25-24(21-9-5-6-16-28-21)29-27(34)30(25)17-18-7-3-2-4-8-18/h2-16,24-25H,17H2,1H3,(H,29,34)
• InChIKey: RLYGWQWUSGSUFZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.30
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 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate (CID 133181181) is methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3Cc3ccccc3)o2)cc1.

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

The InChIKey is RLYGWQWUSGSUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-32-26(31)20-12-10-19(11-13-20)22-14-15-23(33-22)25-24(21-9-5-6-16-28-21)29-27(34)30(25)17-18-7-3-2-4-8-18/h2-16,24-25H,17H2,1H3,(H,29,34).

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

methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate has a molecular weight of 469.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(3-benzyl-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate is sourced from PubChem (CID 133181181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).