(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate

C13H16N2O3S — CID 20946474

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N2O3S/c1-3-9(4-2)12(17)18-8-10-7-11(16)15-5-6-19-13(15)14-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXQGMNCXFWFETAF-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.24
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate (PubChem CID 20946474) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
PubChem CID20946474
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H16N2O3S/c1-3-9(4-2)12(17)18-8-10-7-11(16)15-5-6-19-13(15)14-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXQGMNCXFWFETAF-UHFFFAOYSA-N
XLogP2.24
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate (CID 20946474) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
The InChIKey is XQGMNCXFWFETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-9(4-2)12(17)18-8-10-7-11(16)15-5-6-19-13(15)14-10/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate has a molecular weight of 280.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylbutanoate is sourced from PubChem (CID 20946474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).