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

C22H19N3O6S — CID 67121889

About 5-[4-[[(3S)-7-[(6-amino-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-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 67121889) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[(6-amino-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-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 67121889
• Molecular Formula: C22H19N3O6S
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.10
• IUPAC Name: 5-[4-[[(3S)-7-[(6-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: Nc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1
• InChI: InChI=1S/C22H19N3O6S/c23-20-9-8-15(11-24-20)31-17-3-1-2-16-18(12-29-22(16)17)30-14-6-4-13(5-7-14)19-10-21(26)25-32(19,27)28/h1-9,11,18-19H,10,12H2,(H2,23,24)(H,25,26)/t18-,19?/m1/s1
• InChIKey: CSCSYCQQMRPXSH-MRTLOADZSA-N
• XLogP: 2.86
• TPSA: 129.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-[(6-amino-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-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 67121889) is 5-[4-[[(3S)-7-[(6-amino-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-amino-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-amino-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is Nc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1.

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

The InChIKey is CSCSYCQQMRPXSH-MRTLOADZSA-N. The full InChI is InChI=1S/C22H19N3O6S/c23-20-9-8-15(11-24-20)31-17-3-1-2-16-18(12-29-22(16)17)30-14-6-4-13(5-7-14)19-10-21(26)25-32(19,27)28/h1-9,11,18-19H,10,12H2,(H2,23,24)(H,25,26)/t18-,19?/m1/s1.

What are the key properties of 5-[4-[[(3S)-7-[(6-amino-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-amino-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 453.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-7-[(6-amino-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 67121889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).