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

C28H26FN5O3S — CID 133224190

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

1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224190) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224190
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C
• InChI: InChI=1S/C28H26FN5O3S/c1-16-13-19(8-10-22(16)29)33-27(26(31-28(33)38)23-7-5-6-12-30-23)21-14-17(2)32(18(21)3)24-15-20(34(35)36)9-11-25(24)37-4/h5-15,26-27H,1-4H3,(H,31,38)
• InChIKey: UEMYAWVQJIHTCC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224190) is 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(F)c(C)c2)c1C.

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

The InChIKey is UEMYAWVQJIHTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-16-13-19(8-10-22(16)29)33-27(26(31-28(33)38)23-7-5-6-12-30-23)21-14-17(2)32(18(21)3)24-15-20(34(35)36)9-11-25(24)37-4/h5-15,26-27H,1-4H3,(H,31,38).

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

1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 531.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-3-methylphenyl)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).