3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C29H27ClN4O2S — CID 133208717

About 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 133208717) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 133208717
• Molecular Formula: C29H27ClN4O2S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C29H27ClN4O2S/c1-18-6-10-21(11-7-18)32-26(35)14-16-34-28(27(33-29(34)37)23-5-3-4-15-31-23)25-13-12-24(36-25)20-9-8-19(2)22(30)17-20/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)
• InChIKey: PDWDTOSVADAXTA-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 133208717) is 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The canonical SMILES for 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1.

What is the InChIKey of 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The InChIKey is PDWDTOSVADAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-18-6-10-21(11-7-18)32-26(35)14-16-34-28(27(33-29(34)37)23-5-3-4-15-31-23)25-13-12-24(36-25)20-9-8-19(2)22(30)17-20/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37).

What are the key properties of 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 531.08 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 133208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).