[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate

C21H22N2O5S — CID 123652058

IUPAC[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
SMILESCCc1ccc([C@@H](COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC(C)=O)nc1
InChIInChI=1S/C21H22N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,18,25H,3,10,12H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyUVZRBENJRGQAHY-GOSISDBHSA-N
MW414.48 g/mol
LogP3.37
Rot. Bonds8

About [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate

[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate (PubChem CID 123652058) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
PubChem CID123652058
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
SMILESCCc1ccc([C@@H](COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC(C)=O)nc1
InChIInChI=1S/C21H22N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,18,25H,3,10,12H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyUVZRBENJRGQAHY-GOSISDBHSA-N
XLogP3.37
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate?
The IUPAC name of [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate (CID 123652058) is [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate.
What is the SMILES notation for [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate?
The canonical SMILES for [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate is CCc1ccc([C@@H](COc2ccc(Cc3sc(=O)[nH]c3O)cc2)OC(C)=O)nc1.
What is the InChIKey of [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate?
The InChIKey is UVZRBENJRGQAHY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,18,25H,3,10,12H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate?
[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate has a molecular weight of 414.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate is sourced from PubChem (CID 123652058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).