5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C27H28N2O6S — CID 123205041

IUPAC5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C27H28N2O6S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30)
InChIKeyAKJXTZLCTVKVFN-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.44
Rot. Bonds10

About 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 123205041) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID123205041
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1
InChIInChI=1S/C27H28N2O6S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30)
InChIKeyAKJXTZLCTVKVFN-UHFFFAOYSA-N
XLogP4.44
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 123205041) is 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1.
What is the InChIKey of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is AKJXTZLCTVKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-18-23(11-12-26(28-18)33-14-13-27(2,3)31)35-22-6-4-5-19(15-22)17-34-21-9-7-20(8-10-21)24-16-25(30)29-36(24)32/h4-12,15-16,31H,13-14,17H2,1-3H3,(H,29,30).
What are the key properties of 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 508.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 123205041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).