5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C26H26N2O9S2 — CID 67121919

About 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 67121919) has the molecular formula C26H26N2O9S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 67121919
• Molecular Formula: C26H26N2O9S2
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.11
• IUPAC Name: 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1
• InChI: InChI=1S/C26H26N2O9S2/c1-38(30,31)13-3-12-34-25-11-10-19(15-27-25)37-21-5-2-4-20-22(16-35-26(20)21)36-18-8-6-17(7-9-18)23-14-24(29)28-39(23,32)33/h2,4-11,15,22-23H,3,12-14,16H2,1H3,(H,28,29)/t22-,23?/m1/s1
• InChIKey: NDZXUCDHLAYDSW-WTQRLHSKSA-N
• XLogP: 3.09
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The IUPAC name of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 67121919) is 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

What is the SMILES notation for 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The canonical SMILES for 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1.

What is the InChIKey of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The InChIKey is NDZXUCDHLAYDSW-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H26N2O9S2/c1-38(30,31)13-3-12-34-25-11-10-19(15-27-25)37-21-5-2-4-20-22(16-35-26(20)21)36-18-8-6-17(7-9-18)23-14-24(29)28-39(23,32)33/h2,4-11,15,22-23H,3,12-14,16H2,1H3,(H,28,29)/t22-,23?/m1/s1.

What are the key properties of 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 574.63 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 67121919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).