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

C25H18Cl3N3O2S — CID 100515122

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100515122) has the molecular formula C25H18Cl3N3O2S and a molecular weight of 530.86 g/mol. Its IUPAC name is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100515122
• Molecular Formula: C25H18Cl3N3O2S
• Molecular Weight: 530.86 g/mol
• Exact Mass: 529.02
• IUPAC Name: (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1Cl
• InChI: InChI=1S/C25H18Cl3N3O2S/c1-32-21-8-6-15(13-18(21)28)31-24(23(30-25(31)34)19-4-2-3-11-29-19)22-10-9-20(33-22)14-5-7-16(26)17(27)12-14/h2-13,23-24H,1H3,(H,30,34)/t23-,24-/m1/s1
• InChIKey: XIGLSWZLOSFFLV-DNQXCXABSA-N
• XLogP: 7.49
• 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	530.86
LogP ≤ 5	7.49
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 (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100515122) is (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1Cl.

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

The InChIKey is XIGLSWZLOSFFLV-DNQXCXABSA-N. The full InChI is InChI=1S/C25H18Cl3N3O2S/c1-32-21-8-6-15(13-18(21)28)31-24(23(30-25(31)34)19-4-2-3-11-29-19)22-10-9-20(33-22)14-5-7-16(26)17(27)12-14/h2-13,23-24H,1H3,(H,30,34)/t23-,24-/m1/s1.

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

(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 530.86 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100515122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).