N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H26ClN5OS — CID 133156847

About N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133156847) has the molecular formula C28H26ClN5OS and a molecular weight of 516.07 g/mol. Its IUPAC name is N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133156847
• Molecular Formula: C28H26ClN5OS
• Molecular Weight: 516.07 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1
• InChI: InChI=1S/C28H26ClN5OS/c1-17-16-24(18(2)33(17)22-11-7-20(29)8-12-22)27-26(25-6-4-5-15-30-25)32-28(36)34(27)23-13-9-21(10-14-23)31-19(3)35/h4-16,26-27H,1-3H3,(H,31,35)(H,32,36)
• InChIKey: CEQJHTUEVSMVID-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.07
LogP ≤ 5	6.28
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 N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133156847) is N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1.

What is the InChIKey of N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is CEQJHTUEVSMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5OS/c1-17-16-24(18(2)33(17)22-11-7-20(29)8-12-22)27-26(25-6-4-5-15-30-25)32-28(36)34(27)23-13-9-21(10-14-23)31-19(3)35/h4-16,26-27H,1-3H3,(H,31,35)(H,32,36).

What are the key properties of N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 516.07 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133156847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).