(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H27ClN4O2S — CID 100512851

About (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100512851) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100512851
• Molecular Formula: C28H27ClN4O2S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.15
• IUPAC Name: (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(Cl)c3)c2C)c1
• InChI: InChI=1S/C28H27ClN4O2S/c1-17-14-22(18(2)32(17)19-8-7-9-21(15-19)34-3)27-26(24-10-5-6-13-30-24)31-28(36)33(27)20-11-12-25(35-4)23(29)16-20/h5-16,26-27H,1-4H3,(H,31,36)/t26-,27-/m0/s1
• InChIKey: RIXMUCCUYVYFPQ-SVBPBHIXSA-N
• XLogP: 6.34
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100512851) is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(Cl)c3)c2C)c1.

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

The InChIKey is RIXMUCCUYVYFPQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c1-17-14-22(18(2)32(17)19-8-7-9-21(15-19)34-3)27-26(24-10-5-6-13-30-24)31-28(36)33(27)20-11-12-25(35-4)23(29)16-20/h5-16,26-27H,1-4H3,(H,31,36)/t26-,27-/m0/s1.

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

(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 519.07 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100512851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).