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

C29H27Cl2N5O2S — CID 133243313

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

N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 133243313) has the molecular formula C29H27Cl2N5O2S and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 133243313
• Molecular Formula: C29H27Cl2N5O2S
• Molecular Weight: 580.54 g/mol
• Exact Mass: 579.13
• IUPAC Name: N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1Cl
• InChI: InChI=1S/C29H27Cl2N5O2S/c1-17-14-22(18(2)35(17)20-9-7-19(30)8-10-20)28-27(25-6-4-5-13-32-25)34-29(39)36(28)21-11-12-24(23(31)15-21)33-26(37)16-38-3/h4-15,27-28H,16H2,1-3H3,(H,33,37)(H,34,39)
• InChIKey: RSHKDZOEUUNGFI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	6.56
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-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 133243313) is N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1Cl.

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

The InChIKey is RSHKDZOEUUNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2S/c1-17-14-22(18(2)35(17)20-9-7-19(30)8-10-20)28-27(25-6-4-5-13-32-25)34-29(39)36(28)21-11-12-24(23(31)15-21)33-26(37)16-38-3/h4-15,27-28H,16H2,1-3H3,(H,33,37)(H,34,39).

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

N-[2-chloro-4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 580.54 g/mol, XLogP of 6.56, 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-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).