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

C28H24N4O5S — CID 100595266

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

4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100595266) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100595266
• Molecular Formula: C28H24N4O5S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.15
• IUPAC Name: 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1NC(C)=O
• InChI: InChI=1S/C28H24N4O5S/c1-16(33)30-21-15-19(10-11-23(21)36-2)32-26(25(31-28(32)38)20-5-3-4-14-29-20)24-13-12-22(37-24)17-6-8-18(9-7-17)27(34)35/h3-15,25-26H,1-2H3,(H,30,33)(H,31,38)(H,34,35)/t25-,26+/m0/s1
• InChIKey: KFAQBYXTDAUISV-IZZNHLLZSA-N
• XLogP: 5.18
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.18
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 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100595266) is 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1NC(C)=O.

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

The InChIKey is KFAQBYXTDAUISV-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-16(33)30-21-15-19(10-11-23(21)36-2)32-26(25(31-28(32)38)20-5-3-4-14-29-20)24-13-12-22(37-24)17-6-8-18(9-7-17)27(34)35/h3-15,25-26H,1-2H3,(H,30,33)(H,31,38)(H,34,35)/t25-,26+/m0/s1.

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

4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 528.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4S,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100595266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).