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

C27H24Cl2N4OS — CID 100533279

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

(4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100533279) has the molecular formula C27H24Cl2N4OS and a molecular weight of 523.49 g/mol. Its IUPAC name is (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100533279
• Molecular Formula: C27H24Cl2N4OS
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.10
• IUPAC Name: (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1CCCNc1ccccc1
• InChI: InChI=1S/C27H24Cl2N4OS/c28-20-11-6-10-19(24(20)29)22-13-14-23(34-22)26-25(21-12-4-5-15-31-21)32-27(35)33(26)17-7-16-30-18-8-2-1-3-9-18/h1-6,8-15,25-26,30H,7,16-17H2,(H,32,35)/t25-,26+/m1/s1
• InChIKey: XFFNUSCJBVEQJI-FTJBHMTQSA-N
• XLogP: 7.12
• TPSA: 53.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100533279) is (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)N1CCCNc1ccccc1.

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

The InChIKey is XFFNUSCJBVEQJI-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H24Cl2N4OS/c28-20-11-6-10-19(24(20)29)22-13-14-23(34-22)26-25(21-12-4-5-15-31-21)32-27(35)33(26)17-7-16-30-18-8-2-1-3-9-18/h1-6,8-15,25-26,30H,7,16-17H2,(H,32,35)/t25-,26+/m1/s1.

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

(4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 523.49 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(3-anilinopropyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100533279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).