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

C29H28ClN5O2S — CID 133208359

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

2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 133208359) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 133208359
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C29H28ClN5O2S/c1-18-15-22(19(2)35(18)24-16-20(30)12-13-25(24)37-3)28-27(23-11-7-8-14-31-23)33-29(38)34(28)17-26(36)32-21-9-5-4-6-10-21/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,38)
• InChIKey: PRTDJRFMUGQHSJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	5.76
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 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 133208359) is 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C.

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

The InChIKey is PRTDJRFMUGQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-18-15-22(19(2)35(18)24-16-20(30)12-13-25(24)37-3)28-27(23-11-7-8-14-31-23)33-29(38)34(28)17-26(36)32-21-9-5-4-6-10-21/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,38).

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

2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 546.10 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 133208359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).