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

C25H19Cl3N4OS — CID 100511416

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100511416) has the molecular formula C25H19Cl3N4OS and a molecular weight of 529.88 g/mol. Its IUPAC name is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100511416
• Molecular Formula: C25H19Cl3N4OS
• Molecular Weight: 529.88 g/mol
• Exact Mass: 528.03
• IUPAC Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1Cl
• InChI: InChI=1S/C25H19Cl3N4OS/c1-33-22-10-8-16(14-18(22)28)32-24(23(30-25(32)34)19-5-2-3-11-29-19)21-6-4-12-31(21)20-9-7-15(26)13-17(20)27/h2-14,23-24H,1H3,(H,30,34)/t23-,24-/m0/s1
• InChIKey: IVMLHHLBEUJZAU-ZEQRLZLVSA-N
• XLogP: 7.02
• 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	529.88
LogP ≤ 5	7.02
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-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100511416) is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(Cl)cc2Cl)cc1Cl.

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

The InChIKey is IVMLHHLBEUJZAU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H19Cl3N4OS/c1-33-22-10-8-16(14-18(22)28)32-24(23(30-25(32)34)19-5-2-3-11-29-19)21-6-4-12-31(21)20-9-7-15(26)13-17(20)27/h2-14,23-24H,1H3,(H,30,34)/t23-,24-/m0/s1.

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 529.88 g/mol, XLogP of 7.02, 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-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100511416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).