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

C28H25Cl2N5OS — CID 133208594

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

3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 133208594) has the molecular formula C28H25Cl2N5OS and a molecular weight of 550.52 g/mol. Its IUPAC name is 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 133208594
• Molecular Formula: C28H25Cl2N5OS
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C28H25Cl2N5OS/c1-18-7-10-20(11-8-18)32-25(36)13-16-35-27(26(33-28(35)37)22-5-2-3-14-31-22)24-6-4-15-34(24)23-12-9-19(29)17-21(23)30/h2-12,14-15,17,26-27H,13,16H2,1H3,(H,32,36)(H,33,37)
• InChIKey: ATWQIVNCWLRPDZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 62.19 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	550.52
LogP ≤ 5	6.49
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-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 133208594) is 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

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

The canonical SMILES for 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is ATWQIVNCWLRPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5OS/c1-18-7-10-20(11-8-18)32-25(36)13-16-35-27(26(33-28(35)37)22-5-2-3-14-31-22)24-6-4-15-34(24)23-12-9-19(29)17-21(23)30/h2-12,14-15,17,26-27H,13,16H2,1H3,(H,32,36)(H,33,37).

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

3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 550.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 133208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).