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

C26H21Cl2N3O2S — CID 100515166

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100515166) has the molecular formula C26H21Cl2N3O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100515166
• Molecular Formula: C26H21Cl2N3O2S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 509.07
• IUPAC Name: (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1Cl
• InChI: InChI=1S/C26H21Cl2N3O2S/c1-15-17(6-5-7-18(15)27)21-11-12-23(33-21)25-24(20-8-3-4-13-29-20)30-26(34)31(25)16-9-10-22(32-2)19(28)14-16/h3-14,24-25H,1-2H3,(H,30,34)/t24-,25-/m0/s1
• InChIKey: FEGUUNRVJGDABG-DQEYMECFSA-N
• XLogP: 7.14
• TPSA: 50.53 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	510.45
LogP ≤ 5	7.14
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-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100515166) is (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc(Cl)c3C)o2)cc1Cl.

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

The InChIKey is FEGUUNRVJGDABG-DQEYMECFSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S/c1-15-17(6-5-7-18(15)27)21-11-12-23(33-21)25-24(20-8-3-4-13-29-20)30-26(34)31(25)16-9-10-22(32-2)19(28)14-16/h3-14,24-25H,1-2H3,(H,30,34)/t24-,25-/m0/s1.

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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 510.45 g/mol, XLogP of 7.14, 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-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100515166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).