1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H27ClN4OS — CID 133224020

About 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224020) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224020
• Molecular Formula: C28H27ClN4OS
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)c2C)c1
• InChI: InChI=1S/C28H27ClN4OS/c1-16-11-17(2)13-21(12-16)32-18(3)14-22(19(32)4)27-26(23-7-5-6-10-30-23)31-28(35)33(27)24-15-20(29)8-9-25(24)34/h5-15,26-27,34H,1-4H3,(H,31,35)
• InChIKey: FCKALEKDBZLCIS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 53.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224020) is 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)cc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)c2C)c1.

What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FCKALEKDBZLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-16-11-17(2)13-21(12-16)32-18(3)14-22(19(32)4)27-26(23-7-5-6-10-30-23)31-28(35)33(27)24-15-20(29)8-9-25(24)34/h5-15,26-27,34H,1-4H3,(H,31,35).

What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.07 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-hydroxyphenyl)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).