N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C28H26ClN5O2S — CID 133243402

About N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 133243402) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 133243402
• Molecular Formula: C28H26ClN5O2S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2-c2ccccc2)cc1Cl
• InChI: InChI=1S/C28H26ClN5O2S/c1-18-11-14-24(33(18)19-8-4-3-5-9-19)27-26(23-10-6-7-15-30-23)32-28(37)34(27)20-12-13-22(21(29)16-20)31-25(35)17-36-2/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,37)
• InChIKey: AQHMJWJLXCNGRT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 133243402) is N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2-c2ccccc2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is AQHMJWJLXCNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c1-18-11-14-24(33(18)19-8-4-3-5-9-19)27-26(23-10-6-7-15-30-23)32-28(37)34(27)20-12-13-22(21(29)16-20)31-25(35)17-36-2/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,37).

What are the key properties of N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 532.07 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).