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

C11H12N2O3S — CID 20946470

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H12N2O3S/c1-2-3-10(15)16-7-8-6-9(14)13-4-5-17-11(13)12-8/h4-6H,2-3,7H2,1H3
InChIKeyIGRCCOGCYLZOQZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.60
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate (PubChem CID 20946470) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate
PubChem CID20946470
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C11H12N2O3S/c1-2-3-10(15)16-7-8-6-9(14)13-4-5-17-11(13)12-8/h4-6H,2-3,7H2,1H3
InChIKeyIGRCCOGCYLZOQZ-UHFFFAOYSA-N
XLogP1.60
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate (CID 20946470) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate is CCCC(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate?
The InChIKey is IGRCCOGCYLZOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-2-3-10(15)16-7-8-6-9(14)13-4-5-17-11(13)12-8/h4-6H,2-3,7H2,1H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl butanoate has a molecular weight of 252.29 g/mol, XLogP of 1.60, 4 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 butanoate is sourced from PubChem (CID 20946470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).