3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C27H23ClN4O2S2 — CID 133208559

About 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 133208559) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 133208559
• Molecular Formula: C27H23ClN4O2S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccc(Sc2ccc(Cl)cc2)o1)Nc1ccccc1
• InChI: InChI=1S/C27H23ClN4O2S2/c28-18-9-11-20(12-10-18)36-24-14-13-22(34-24)26-25(21-8-4-5-16-29-21)31-27(35)32(26)17-15-23(33)30-19-6-2-1-3-7-19/h1-14,16,25-26H,15,17H2,(H,30,33)(H,31,35)
• InChIKey: LJZXPGXVRHLJFJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 133208559) is 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccc(Sc2ccc(Cl)cc2)o1)Nc1ccccc1.

What is the InChIKey of 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is LJZXPGXVRHLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c28-18-9-11-20(12-10-18)36-24-14-13-22(34-24)26-25(21-8-4-5-16-29-21)31-27(35)32(26)17-15-23(33)30-19-6-2-1-3-7-19/h1-14,16,25-26H,15,17H2,(H,30,33)(H,31,35).

What are the key properties of 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 535.09 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 133208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).