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

C27H25ClN4O2S — CID 100515744

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100515744) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100515744
• Molecular Formula: C27H25ClN4O2S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.14
• IUPAC Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1
• InChI: InChI=1S/C27H25ClN4O2S/c1-17-7-13-23(31(17)18-8-11-20(33-2)12-9-18)26-25(22-6-4-5-15-29-22)30-27(35)32(26)19-10-14-24(34-3)21(28)16-19/h4-16,25-26H,1-3H3,(H,30,35)/t25-,26-/m1/s1
• InChIKey: QKZKTOGNNHFAOF-CLJLJLNGSA-N
• XLogP: 6.03
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	6.03
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 (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100515744) is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)cc1.

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

The InChIKey is QKZKTOGNNHFAOF-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-17-7-13-23(31(17)18-8-11-20(33-2)12-9-18)26-25(22-6-4-5-15-29-22)30-27(35)32(26)19-10-14-24(34-3)21(28)16-19/h4-16,25-26H,1-3H3,(H,30,35)/t25-,26-/m1/s1.

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 505.04 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100515744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).