ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

C24H25BrN4O2S — CID 133155500

About ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate

ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 133155500) has the molecular formula C24H25BrN4O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 133155500
• Molecular Formula: C24H25BrN4O2S
• Molecular Weight: 513.46 g/mol
• Exact Mass: 512.09
• IUPAC Name: ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Br)cc2)c1C
• InChI: InChI=1S/C24H25BrN4O2S/c1-4-31-21(30)14-28-23(22(27-24(28)32)20-7-5-6-12-26-20)19-13-15(2)29(16(19)3)18-10-8-17(25)9-11-18/h5-13,22-23H,4,14H2,1-3H3,(H,27,32)
• InChIKey: JKIWIZNPVREPLM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
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 ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 133155500) is ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Br)cc2)c1C.

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

The InChIKey is JKIWIZNPVREPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2S/c1-4-31-21(30)14-28-23(22(27-24(28)32)20-7-5-6-12-26-20)19-13-15(2)29(16(19)3)18-10-8-17(25)9-11-18/h5-13,22-23H,4,14H2,1-3H3,(H,27,32).

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

ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 513.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 133155500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).