5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H27N5O4S — CID 133182915

About 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182915) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182915
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)c1
• InChI: InChI=1S/C28H27N5O4S/c1-17-14-22(18(2)31(17)24-16-20(33(34)35)11-12-25(24)37-4)27-26(23-10-5-6-13-29-23)30-28(38)32(27)19-8-7-9-21(15-19)36-3/h5-16,26-27H,1-4H3,(H,30,38)
• InChIKey: LHCCQORBILFZFA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 94.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182915) is 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)c1.

What is the InChIKey of 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is LHCCQORBILFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-17-14-22(18(2)31(17)24-16-20(33(34)35)11-12-25(24)37-4)27-26(23-10-5-6-13-29-23)30-28(38)32(27)19-8-7-9-21(15-19)36-3/h5-16,26-27H,1-4H3,(H,30,38).

What are the key properties of 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 529.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).