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

C28H30N2O8S — CID 67121901

About 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 67121901) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 67121901
• Molecular Formula: C28H30N2O8S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.17
• IUPAC Name: 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1
• InChI: InChI=1S/C28H30N2O8S/c1-17-21(11-12-26(29-17)35-14-13-28(2,3)32)38-22-6-4-5-20-23(16-36-27(20)22)37-19-9-7-18(8-10-19)24-15-25(31)30-39(24,33)34/h4-12,23-24,32H,13-16H2,1-3H3,(H,30,31)/t23-,24?/m1/s1
• InChIKey: WJQBGJPQTFCICN-MIHMCVIASA-N
• XLogP: 4.13
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 67121901) is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.

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

The InChIKey is WJQBGJPQTFCICN-MIHMCVIASA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-17-21(11-12-26(29-17)35-14-13-28(2,3)32)38-22-6-4-5-20-23(16-36-27(20)22)37-19-9-7-18(8-10-19)24-15-25(31)30-39(24,33)34/h4-12,23-24,32H,13-16H2,1-3H3,(H,30,31)/t23-,24?/m1/s1.

What are the key properties of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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-hydroxy-3-methylbutoxy)-2-methyl-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 554.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-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 67121901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).