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

C26H22Cl2N4OS — CID 100514514

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100514514) has the molecular formula C26H22Cl2N4OS and a molecular weight of 509.46 g/mol. Its IUPAC name is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100514514
• Molecular Formula: C26H22Cl2N4OS
• Molecular Weight: 509.46 g/mol
• Exact Mass: 508.09
• IUPAC Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1Cl
• InChI: InChI=1S/C26H22Cl2N4OS/c1-16-14-17(8-10-19(16)27)31-13-5-7-22(31)25-24(21-6-3-4-12-29-21)30-26(34)32(25)18-9-11-23(33-2)20(28)15-18/h3-15,24-25H,1-2H3,(H,30,34)/t24-,25-/m0/s1
• InChIKey: GJPKORIDYWTSED-DQEYMECFSA-N
• XLogP: 6.67
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100514514) is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)c(C)c2)cc1Cl.

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

The InChIKey is GJPKORIDYWTSED-DQEYMECFSA-N. The full InChI is InChI=1S/C26H22Cl2N4OS/c1-16-14-17(8-10-19(16)27)31-13-5-7-22(31)25-24(21-6-3-4-12-29-21)30-26(34)32(25)18-9-11-23(33-2)20(28)15-18/h3-15,24-25H,1-2H3,(H,30,34)/t24-,25-/m0/s1.

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 509.46 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100514514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).