3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid

C28H23ClN4O5S — CID 100595665

About 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 100595665) has the molecular formula C28H23ClN4O5S and a molecular weight of 563.04 g/mol. Its IUPAC name is 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
• PubChem CID: 100595665
• Molecular Formula: C28H23ClN4O5S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.11
• IUPAC Name: 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1NC(C)=O
• InChI: InChI=1S/C28H23ClN4O5S/c1-15(34)31-21-14-17(7-9-23(21)37-2)33-26(25(32-28(33)39)20-5-3-4-12-30-20)24-11-10-22(38-24)18-13-16(27(35)36)6-8-19(18)29/h3-14,25-26H,1-2H3,(H,31,34)(H,32,39)(H,35,36)/t25-,26-/m0/s1
• InChIKey: NJSGQIROIKWPCY-UIOOFZCWSA-N
• XLogP: 5.84
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The IUPAC name of 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid (CID 100595665) is 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The canonical SMILES for 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1NC(C)=O.

What is the InChIKey of 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The InChIKey is NJSGQIROIKWPCY-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H23ClN4O5S/c1-15(34)31-21-14-17(7-9-23(21)37-2)33-26(25(32-28(33)39)20-5-3-4-12-30-20)24-11-10-22(38-24)18-13-16(27(35)36)6-8-19(18)29/h3-14,25-26H,1-2H3,(H,31,34)(H,32,39)(H,35,36)/t25-,26-/m0/s1.

What are the key properties of 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 563.04 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 100595665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).