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

C29H27BrN4O2S — CID 100685823

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

3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 100685823) has the molecular formula C29H27BrN4O2S and a molecular weight of 575.53 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 100685823
• Molecular Formula: C29H27BrN4O2S
• Molecular Weight: 575.53 g/mol
• Exact Mass: 574.10
• IUPAC Name: 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)cc3Br)o2)cc1
• InChI: InChI=1S/C29H27BrN4O2S/c1-18-6-9-20(10-7-18)32-26(35)14-16-34-28(27(33-29(34)37)23-5-3-4-15-31-23)25-13-12-24(36-25)21-11-8-19(2)17-22(21)30/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,32,35)(H,33,37)/t27-,28-/m0/s1
• InChIKey: ARMNFIDZAAQILG-NSOVKSMOSA-N
• XLogP: 6.72
• 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	575.53
LogP ≤ 5	6.72
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,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 100685823) is 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C)cc3Br)o2)cc1.

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

The InChIKey is ARMNFIDZAAQILG-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H27BrN4O2S/c1-18-6-9-20(10-7-18)32-26(35)14-16-34-28(27(33-29(34)37)23-5-3-4-15-31-23)25-13-12-24(36-25)21-11-8-19(2)17-22(21)30/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,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 575.53 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 100685823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).