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

C34H31N5O4S — CID 133183758

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

5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183758) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183758
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C
• InChI: InChI=1S/C34H31N5O4S/c1-21-8-13-26(14-9-21)43-27-15-10-24(11-16-27)38-33(32(36-34(38)44)29-7-5-6-18-35-29)28-19-22(2)37(23(28)3)30-17-12-25(39(40)41)20-31(30)42-4/h5-20,32-33H,1-4H3,(H,36,44)
• InChIKey: COSOTIWOGCZPJC-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 94.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	7.68
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-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183758) is 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Oc3ccc(C)cc3)cc2)c1C.

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

The InChIKey is COSOTIWOGCZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-21-8-13-26(14-9-21)43-27-15-10-24(11-16-27)38-33(32(36-34(38)44)29-7-5-6-18-35-29)28-19-22(2)37(23(28)3)30-17-12-25(39(40)41)20-31(30)42-4/h5-20,32-33H,1-4H3,(H,36,44).

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

5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 605.72 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).