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

C32H27N5O3S2 — CID 133178086

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

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133178086) has the molecular formula C32H27N5O3S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133178086
• Molecular Formula: C32H27N5O3S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.16
• IUPAC Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1
• InChI: InChI=1S/C32H27N5O3S2/c1-2-40-25-14-8-22(9-15-25)35-21-5-7-29(35)31-30(28-6-3-4-20-33-28)34-32(41)36(31)23-10-16-26(17-11-23)42-27-18-12-24(13-19-27)37(38)39/h3-21,30-31H,2H2,1H3,(H,34,41)
• InChIKey: WPWCFXKSKJSNSR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	7.51
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-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133178086) is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1.

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

The InChIKey is WPWCFXKSKJSNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S2/c1-2-40-25-14-8-22(9-15-25)35-21-5-7-29(35)31-30(28-6-3-4-20-33-28)34-32(41)36(31)23-10-16-26(17-11-23)42-27-18-12-24(13-19-27)37(38)39/h3-21,30-31H,2H2,1H3,(H,34,41).

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

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 593.73 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133178086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).