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

C27H23Cl2N3O2S — CID 100602133

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

(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100602133) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100602133
• Molecular Formula: C27H23Cl2N3O2S
• Molecular Weight: 524.47 g/mol
• Exact Mass: 523.09
• IUPAC Name: (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1
• InChI: InChI=1S/C27H23Cl2N3O2S/c1-16(2)33-18-11-9-17(10-12-18)32-26(25(31-27(32)35)21-8-3-4-15-30-21)23-14-13-22(34-23)19-6-5-7-20(28)24(19)29/h3-16,25-26H,1-2H3,(H,31,35)/t25-,26-/m1/s1
• InChIKey: WQRYQEZFZHZTHD-CLJLJLNGSA-N
• XLogP: 7.61
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	7.61
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)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100602133) is (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cccc(Cl)c3Cl)o2)cc1.

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

The InChIKey is WQRYQEZFZHZTHD-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-16(2)33-18-11-9-17(10-12-18)32-26(25(31-27(32)35)21-8-3-4-15-30-21)23-14-13-22(34-23)19-6-5-7-20(28)24(19)29/h3-16,25-26H,1-2H3,(H,31,35)/t25-,26-/m1/s1.

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

(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.47 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100602133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).