5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

C31H25N5O3S2 — CID 133184043

About 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133184043) has the molecular formula C31H25N5O3S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133184043
• Molecular Formula: C31H25N5O3S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.14
• IUPAC Name: 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C31H25N5O3S2/c1-39-28-10-3-2-8-26(28)34-20-6-9-27(34)30-29(25-7-4-5-19-32-25)33-31(40)35(30)21-11-15-23(16-12-21)41-24-17-13-22(14-18-24)36(37)38/h2-20,29-30H,1H3,(H,33,40)
• InChIKey: ZFKAXKTZIKPUMH-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133184043) is 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ZFKAXKTZIKPUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S2/c1-39-28-10-3-2-8-26(28)34-20-6-9-27(34)30-29(25-7-4-5-19-32-25)33-31(40)35(30)21-11-15-23(16-12-21)41-24-17-13-22(14-18-24)36(37)38/h2-20,29-30H,1H3,(H,33,40).

What are the key properties of 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 579.71 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).