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

C30H29ClN4O2S — CID 133209217

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

3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 133209217) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 133209217
• Molecular Formula: C30H29ClN4O2S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.17
• IUPAC Name: 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3C)o2)c1
• InChI: InChI=1S/C30H29ClN4O2S/c1-18-10-11-19(2)24(17-18)33-27(36)14-16-35-29(28(34-30(35)38)23-9-4-5-15-32-23)26-13-12-25(37-26)21-7-6-8-22(31)20(21)3/h4-13,15,17,28-29H,14,16H2,1-3H3,(H,33,36)(H,34,38)
• InChIKey: WKZIJAOZLGHRJK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	6.92
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-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 133209217) is 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

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

The canonical SMILES for 3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3cccc(Cl)c3C)o2)c1.

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

The InChIKey is WKZIJAOZLGHRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-18-10-11-19(2)24(17-18)33-27(36)14-16-35-29(28(34-30(35)38)23-9-4-5-15-32-23)26-13-12-25(37-26)21-7-6-8-22(31)20(21)3/h4-13,15,17,28-29H,14,16H2,1-3H3,(H,33,36)(H,34,38).

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

3-[5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 545.11 g/mol, XLogP of 6.92, 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-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 133209217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).