5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C28H30N2O7S — CID 67121878

IUPAC5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1
InChIInChI=1S/C28H30N2O7S/c1-28(2,32)14-15-35-27-13-10-20(17-29-27)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)25-16-26(31)30-38(25,33)34/h3-10,13,17,24-25,32H,11-12,14-16H2,1-2H3,(H,30,31)/t24-,25?/m1/s1
InChIKeyUOFVDABGABHKHK-IKOFQBKESA-N
MW538.62 g/mol
LogP4.37
Rot. Bonds9

About 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 67121878) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID67121878
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1
InChIInChI=1S/C28H30N2O7S/c1-28(2,32)14-15-35-27-13-10-20(17-29-27)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)25-16-26(31)30-38(25,33)34/h3-10,13,17,24-25,32H,11-12,14-16H2,1-2H3,(H,30,31)/t24-,25?/m1/s1
InChIKeyUOFVDABGABHKHK-IKOFQBKESA-N
XLogP4.37
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 67121878) is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS3(=O)=O)cc2)cn1.
What is the InChIKey of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is UOFVDABGABHKHK-IKOFQBKESA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-28(2,32)14-15-35-27-13-10-20(17-29-27)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)25-16-26(31)30-38(25,33)34/h3-10,13,17,24-25,32H,11-12,14-16H2,1-2H3,(H,30,31)/t24-,25?/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 538.62 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 67121878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).