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

C28H25ClN4O2S — CID 100670471

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

3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100670471) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100670471
• Molecular Formula: C28H25ClN4O2S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.14
• IUPAC Name: 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)o1
• InChI: InChI=1S/C28H25ClN4O2S/c1-18-20(10-7-11-21(18)29)23-13-14-24(35-23)27-26(22-12-5-6-16-30-22)32-28(36)33(27)17-15-25(34)31-19-8-3-2-4-9-19/h2-14,16,26-27H,15,17H2,1H3,(H,31,34)(H,32,36)/t26-,27+/m1/s1
• InChIKey: XQMLEOUSQCGXCS-SXOMAYOGSA-N
• XLogP: 6.30
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	6.30
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,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100670471) is 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)o1.

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

The InChIKey is XQMLEOUSQCGXCS-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c1-18-20(10-7-11-21(18)29)23-13-14-24(35-23)27-26(22-12-5-6-16-30-22)32-28(36)33(27)17-15-25(34)31-19-8-3-2-4-9-19/h2-14,16,26-27H,15,17H2,1H3,(H,31,34)(H,32,36)/t26-,27+/m1/s1.

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

3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 517.05 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100670471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).