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

C25H27N5O5S — CID 133155519

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

ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 133155519) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 133155519
• Molecular Formula: C25H27N5O5S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.17
• IUPAC Name: ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-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([N+](=O)[O-])cc2OC)c1C
• InChI: InChI=1S/C25H27N5O5S/c1-5-35-22(31)14-28-24(23(27-25(28)36)19-8-6-7-11-26-19)18-12-15(2)29(16(18)3)20-10-9-17(30(32)33)13-21(20)34-4/h6-13,23-24H,5,14H2,1-4H3,(H,27,36)
• InChIKey: RDICOPNTZCNLKC-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 111.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 133155519) is ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-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([N+](=O)[O-])cc2OC)c1C.

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

The InChIKey is RDICOPNTZCNLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-5-35-22(31)14-28-24(23(27-25(28)36)19-8-6-7-11-26-19)18-12-15(2)29(16(18)3)20-10-9-17(30(32)33)13-21(20)34-4/h6-13,23-24H,5,14H2,1-4H3,(H,27,36).

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

ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 509.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 133155519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).