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

C25H20ClN5O3S — CID 100514448

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100514448) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100514448
• Molecular Formula: C25H20ClN5O3S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.10
• IUPAC Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1Cl
• InChI: InChI=1S/C25H20ClN5O3S/c1-34-22-12-11-18(15-19(22)26)30-24(23(28-25(30)35)20-5-2-3-13-27-20)21-6-4-14-29(21)16-7-9-17(10-8-16)31(32)33/h2-15,23-24H,1H3,(H,28,35)/t23-,24-/m0/s1
• InChIKey: RSPWJRYFNYCUQI-ZEQRLZLVSA-N
• XLogP: 5.62
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100514448) is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)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-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1Cl.

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

The InChIKey is RSPWJRYFNYCUQI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-34-22-12-11-18(15-19(22)26)30-24(23(28-25(30)35)20-5-2-3-13-27-20)21-6-4-14-29(21)16-7-9-17(10-8-16)31(32)33/h2-15,23-24H,1H3,(H,28,35)/t23-,24-/m0/s1.

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 505.99 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100514448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).