methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate

C13H12N2O4S — CID 59637250

IUPACmethyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2nccs2)cc1O
InChIInChI=1S/C13H12N2O4S/c1-19-11(18)3-2-9(16)12-10(17)6-8(7-15-12)13-14-4-5-20-13/h4-7,17H,2-3H2,1H3
InChIKeyYPXDLBLIKYWIDH-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.05
Rot. Bonds5

About methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate

methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate (PubChem CID 59637250) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate
PubChem CID59637250
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2nccs2)cc1O
InChIInChI=1S/C13H12N2O4S/c1-19-11(18)3-2-9(16)12-10(17)6-8(7-15-12)13-14-4-5-20-13/h4-7,17H,2-3H2,1H3
InChIKeyYPXDLBLIKYWIDH-UHFFFAOYSA-N
XLogP2.05
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate (CID 59637250) is methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ncc(-c2nccs2)cc1O.
What is the InChIKey of methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate?
The InChIKey is YPXDLBLIKYWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-19-11(18)3-2-9(16)12-10(17)6-8(7-15-12)13-14-4-5-20-13/h4-7,17H,2-3H2,1H3.
What are the key properties of methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate?
methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate has a molecular weight of 292.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-hydroxy-5-(1,3-thiazol-2-yl)-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 59637250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).