5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H28N4O2S — CID 133183367

About 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183367) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183367
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2CC2CCCO2)N1c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H28N4O2S/c36-29-31-27(25-11-4-5-17-30-25)28(26-12-6-18-32(26)20-24-10-7-19-34-24)33(29)21-13-15-23(16-14-21)35-22-8-2-1-3-9-22/h1-6,8-9,11-18,24,27-28H,7,10,19-20H2,(H,31,36)
• InChIKey: CLJDVRJIVAAUIG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183367) is 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2CC2CCCO2)N1c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CLJDVRJIVAAUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c36-29-31-27(25-11-4-5-17-30-25)28(26-12-6-18-32(26)20-24-10-7-19-34-24)33(29)21-13-15-23(16-14-21)35-22-8-2-1-3-9-22/h1-6,8-9,11-18,24,27-28H,7,10,19-20H2,(H,31,36).

What are the key properties of 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 496.64 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).