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

C25H25N3O9S2 — CID 123567594

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

5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 123567594) has the molecular formula C25H25N3O9S2 and a molecular weight of 575.62 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-2H-1,2,5-thiadiazol-3-ol.

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-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 123567594
• Molecular Formula: C25H25N3O9S2
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.10
• IUPAC Name: 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(N3C=C(O)NS3(=O)=O)cc2)cn1
• InChI: InChI=1S/C25H25N3O9S2/c1-38(30,31)13-3-12-34-24-11-10-19(14-26-24)37-21-5-2-4-20-22(16-35-25(20)21)36-18-8-6-17(7-9-18)28-15-23(29)27-39(28,32)33/h2,4-11,14-15,22,27,29H,3,12-13,16H2,1H3/t22-/m1/s1
• InChIKey: ZWKSNSJILPQBPT-JOCHJYFZSA-N
• XLogP: 3.21
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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-2H-1,2,5-thiadiazol-3-ol?

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-2H-1,2,5-thiadiazol-3-ol (CID 123567594) is 5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

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-2H-1,2,5-thiadiazol-3-ol?

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-2H-1,2,5-thiadiazol-3-ol is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(N3C=C(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-2H-1,2,5-thiadiazol-3-ol?

The InChIKey is ZWKSNSJILPQBPT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O9S2/c1-38(30,31)13-3-12-34-24-11-10-19(14-26-24)37-21-5-2-4-20-22(16-35-25(20)21)36-18-8-6-17(7-9-18)28-15-23(29)27-39(28,32)33/h2,4-11,14-15,22,27,29H,3,12-13,16H2,1H3/t22-/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-2H-1,2,5-thiadiazol-3-ol?

5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 575.62 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 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-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 123567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).