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

C28H24Cl2N4O2S — CID 100712598

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

3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100712598) has the molecular formula C28H24Cl2N4O2S and a molecular weight of 551.50 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 100712598
• Molecular Formula: C28H24Cl2N4O2S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1
• InChI: InChI=1S/C28H24Cl2N4O2S/c1-17-6-4-7-18(16-17)32-24(35)13-15-34-27(26(33-28(34)37)21-10-2-3-14-31-21)23-12-11-22(36-23)19-8-5-9-20(29)25(19)30/h2-12,14,16,26-27H,13,15H2,1H3,(H,32,35)(H,33,37)/t26-,27-/m1/s1
• InChIKey: DANMPSHAJTVSOR-KAYWLYCHSA-N
• XLogP: 6.96
• 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	551.50
LogP ≤ 5	6.96
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-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100712598) is 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)c1.

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

The InChIKey is DANMPSHAJTVSOR-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H24Cl2N4O2S/c1-17-6-4-7-18(16-17)32-24(35)13-15-34-27(26(33-28(34)37)21-10-2-3-14-31-21)23-12-11-22(36-23)19-8-5-9-20(29)25(19)30/h2-12,14,16,26-27H,13,15H2,1H3,(H,32,35)(H,33,37)/t26-,27-/m1/s1.

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

3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 551.50 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).