6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile

C23H17N3O5S — CID 77389499

About 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile

6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile (PubChem CID 77389499) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
• PubChem CID: 77389499
• Molecular Formula: C23H17N3O5S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.09
• IUPAC Name: 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3CC(=O)NS3=O)cc2)nc1
• InChI: InChI=1S/C23H17N3O5S/c24-11-14-4-9-22(25-12-14)31-18-3-1-2-17-19(13-29-23(17)18)30-16-7-5-15(6-8-16)20-10-21(27)26-32(20)28/h1-9,12,19-20H,10,13H2,(H,26,27)
• InChIKey: UEPZOFOIQLMXAA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?

The IUPAC name of 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile (CID 77389499) is 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile is N#Cc1ccc(Oc2cccc3c2OCC3Oc2ccc(C3CC(=O)NS3=O)cc2)nc1.

What is the InChIKey of 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?

The InChIKey is UEPZOFOIQLMXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c24-11-14-4-9-22(25-12-14)31-18-3-1-2-17-19(13-29-23(17)18)30-16-7-5-15(6-8-16)20-10-21(27)26-32(20)28/h1-9,12,19-20H,10,13H2,(H,26,27).

What are the key properties of 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?

6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[4-(1,3-dioxo-1,2-thiazolidin-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 77389499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).