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

C28H26FN5O3S — CID 100501325

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100501325) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100501325
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)c([N+](=O)[O-])c1
• 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)24-11-9-20(37-4)15-25(24)34(35)36/h5-15,26-27H,1-4H3,(H,31,38)/t26-,27-/m1/s1
• InChIKey: XOYAOJPGFKSYLY-KAYWLYCHSA-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 (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100501325) is (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)c([N+](=O)[O-])c1.

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

The InChIKey is XOYAOJPGFKSYLY-KAYWLYCHSA-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)24-11-9-20(37-4)15-25(24)34(35)36/h5-15,26-27H,1-4H3,(H,31,38)/t26-,27-/m1/s1.

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

(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-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 (4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100501325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).