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

C33H29ClN4OS — CID 133183564

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

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183564) has the molecular formula C33H29ClN4OS and a molecular weight of 565.14 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183564
• Molecular Formula: C33H29ClN4OS
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.18
• IUPAC Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3Cl)c2C)cc1
• InChI: InChI=1S/C33H29ClN4OS/c1-21-10-4-7-14-30(21)39-25-17-15-24(16-18-25)38-32(31(36-33(38)40)28-12-8-9-19-35-28)26-20-22(2)37(23(26)3)29-13-6-5-11-27(29)34/h4-20,31-32H,1-3H3,(H,36,40)
• InChIKey: VREOGOTZVKRTRB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183564) is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3Cl)c2C)cc1.

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

The InChIKey is VREOGOTZVKRTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4OS/c1-21-10-4-7-14-30(21)39-25-17-15-24(16-18-25)38-32(31(36-33(38)40)28-12-8-9-19-35-28)26-20-22(2)37(23(26)3)29-13-6-5-11-27(29)34/h4-20,31-32H,1-3H3,(H,36,40).

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

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 565.14 g/mol, XLogP of 8.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).