1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H25Cl2N3O3S — CID 133157269

About 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157269) has the molecular formula C28H25Cl2N3O3S and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157269
• Molecular Formula: C28H25Cl2N3O3S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.10
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1Cl
• InChI: InChI=1S/C28H25Cl2N3O3S/c1-17-6-7-18(15-20(17)29)23-10-11-25(36-23)27-26(22-5-3-4-12-31-22)32-28(37)33(27)19-8-9-24(21(30)16-19)35-14-13-34-2/h3-12,15-16,26-27H,13-14H2,1-2H3,(H,32,37)
• InChIKey: FRUHXRBLZNMMTG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157269) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)c(Cl)c3)o2)cc1Cl.

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

The InChIKey is FRUHXRBLZNMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3S/c1-17-6-7-18(15-20(17)29)23-10-11-25(36-23)27-26(22-5-3-4-12-31-22)32-28(37)33(27)19-8-9-24(21(30)16-19)35-14-13-34-2/h3-12,15-16,26-27H,13-14H2,1-2H3,(H,32,37).

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 554.50 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).