methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C26H20ClN3O4S — CID 133224103

About methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133224103) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133224103
• Molecular Formula: C26H20ClN3O4S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.09
• IUPAC Name: methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1
• InChI: InChI=1S/C26H20ClN3O4S/c1-33-25(32)16-6-4-5-15(13-16)21-10-11-22(34-21)24-23(18-7-2-3-12-28-18)29-26(35)30(24)19-14-17(27)8-9-20(19)31/h2-14,23-24,31H,1H3,(H,29,35)
• InChIKey: GIHJIOQBWCLBJQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133224103) is methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3cc(Cl)ccc3O)o2)c1.

What is the InChIKey of methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is GIHJIOQBWCLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-33-25(32)16-6-4-5-15(13-16)21-10-11-22(34-21)24-23(18-7-2-3-12-28-18)29-26(35)30(24)19-14-17(27)8-9-20(19)31/h2-14,23-24,31H,1H3,(H,29,35).

What are the key properties of methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 505.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[3-(5-chloro-2-hydroxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133224103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).