2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C28H26BrN5OS — CID 100658802

About 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100658802) has the molecular formula C28H26BrN5OS and a molecular weight of 560.52 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100658802
• Molecular Formula: C28H26BrN5OS
• Molecular Weight: 560.52 g/mol
• Exact Mass: 559.10
• IUPAC Name: 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1ccccc1Br
• InChI: InChI=1S/C28H26BrN5OS/c1-18-16-21(19(2)34(18)24-14-7-6-12-22(24)29)27-26(23-13-8-9-15-30-23)32-28(36)33(27)17-25(35)31-20-10-4-3-5-11-20/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1
• InChIKey: MKQAOOGIXLJCSH-RRPNLBNLSA-N
• XLogP: 5.86
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100658802) is 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1ccccc1Br.

What is the InChIKey of 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is MKQAOOGIXLJCSH-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H26BrN5OS/c1-18-16-21(19(2)34(18)24-14-7-6-12-22(24)29)27-26(23-13-8-9-15-30-23)32-28(36)33(27)17-25(35)31-20-10-4-3-5-11-20/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1.

What are the key properties of 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 560.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-5-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100658802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).