methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

C22H20N4O5S — CID 133155763

About methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate

methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 133155763) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
• PubChem CID: 133155763
• Molecular Formula: C22H20N4O5S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.12
• IUPAC Name: methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
• SMILES: COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C22H20N4O5S/c1-30-19(27)11-13-25-21(20(24-22(25)32)16-4-2-3-12-23-16)18-10-9-17(31-18)14-5-7-15(8-6-14)26(28)29/h2-10,12,20-21H,11,13H2,1H3,(H,24,32)
• InChIKey: SUZPFMCZEQNMCO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?

The IUPAC name of methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 133155763) is methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?

The canonical SMILES for methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?

The InChIKey is SUZPFMCZEQNMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-30-19(27)11-13-25-21(20(24-22(25)32)16-4-2-3-12-23-16)18-10-9-17(31-18)14-5-7-15(8-6-14)26(28)29/h2-10,12,20-21H,11,13H2,1H3,(H,24,32).

What are the key properties of methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate?

methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 452.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 133155763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).