(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C29H29ClN4OS — CID 100513222

About (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100513222) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100513222
• Molecular Formula: C29H29ClN4OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3c(C)cccc3C)c2C)cc1Cl
• InChI: InChI=1S/C29H29ClN4OS/c1-17-9-8-10-18(2)27(17)33-19(3)15-22(20(33)4)28-26(24-11-6-7-14-31-24)32-29(36)34(28)21-12-13-25(35-5)23(30)16-21/h6-16,26,28H,1-5H3,(H,32,36)/t26-,28+/m1/s1
• InChIKey: PQSJLEMHAHSVJF-IAPPQJPRSA-N
• XLogP: 6.95
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	6.95
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 (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100513222) is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3c(C)cccc3C)c2C)cc1Cl.

What is the InChIKey of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is PQSJLEMHAHSVJF-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-17-9-8-10-18(2)27(17)33-19(3)15-22(20(33)4)28-26(24-11-6-7-14-31-24)32-29(36)34(28)21-12-13-25(35-5)23(30)16-21/h6-16,26,28H,1-5H3,(H,32,36)/t26-,28+/m1/s1.

What are the key properties of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 517.10 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100513222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).