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

C29H27ClN4O2S — CID 100725692

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

3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 100725692) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 100725692
• Molecular Formula: C29H27ClN4O2S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3C)o2)cc1Cl
• InChI: InChI=1S/C29H27ClN4O2S/c1-18-10-11-20(17-21(18)30)24-12-13-25(36-24)28-27(23-9-5-6-15-31-23)33-29(37)34(28)16-14-26(35)32-22-8-4-3-7-19(22)2/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m0/s1
• InChIKey: NLQFLJZLCHEJPO-WUFINQPMSA-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-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 100725692) is 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3C)o2)cc1Cl.

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

The InChIKey is NLQFLJZLCHEJPO-WUFINQPMSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-18-10-11-20(17-21(18)30)24-12-13-25(36-24)28-27(23-9-5-6-15-31-23)33-29(37)34(28)16-14-26(35)32-22-8-4-3-7-19(22)2/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)/t27-,28+/m0/s1.

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

3-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-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-[(4R,5S)-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 100725692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).