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

C28H24Cl2N4O2S — CID 133242852

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

N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 133242852) has the molecular formula C28H24Cl2N4O2S and a molecular weight of 551.50 g/mol. Its IUPAC name is N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 133242852
• Molecular Formula: C28H24Cl2N4O2S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C
• InChI: InChI=1S/C28H24Cl2N4O2S/c1-3-24(35)32-20-11-10-17(15-16(20)2)34-27(26(33-28(34)37)21-9-4-5-14-31-21)23-13-12-22(36-23)18-7-6-8-19(29)25(18)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,37)
• InChIKey: HJSLYRVTYSLONC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	7.48
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 N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 133242852) is N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1C.

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

The InChIKey is HJSLYRVTYSLONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O2S/c1-3-24(35)32-20-11-10-17(15-16(20)2)34-27(26(33-28(34)37)21-9-4-5-14-31-21)23-13-12-22(36-23)18-7-6-8-19(29)25(18)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,37).

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

N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 551.50 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 133242852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).