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

C24H27ClN4O2S — CID 100512118

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100512118) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-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-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100512118
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1C
• InChI: InChI=1S/C24H27ClN4O2S/c1-15-13-18(16(2)28(15)11-12-30-3)23-22(20-7-5-6-10-26-20)27-24(32)29(23)17-8-9-21(31-4)19(25)14-17/h5-10,13-14,22-23H,11-12H2,1-4H3,(H,27,32)/t22-,23+/m1/s1
• InChIKey: CZIFKRWHQUHLQN-PKTZIBPZSA-N
• XLogP: 4.99
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyethyl)-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-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100512118) is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(Cl)c2)c1C.

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

The InChIKey is CZIFKRWHQUHLQN-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-15-13-18(16(2)28(15)11-12-30-3)23-22(20-7-5-6-10-26-20)27-24(32)29(23)17-8-9-21(31-4)19(25)14-17/h5-10,13-14,22-23H,11-12H2,1-4H3,(H,27,32)/t22-,23+/m1/s1.

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 471.03 g/mol, XLogP of 4.99, 7 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-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100512118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).