methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate

C14H16N2O5S — CID 58101135

IUPACmethyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1nc2scc(C)n2c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C14H16N2O5S/c1-7-6-22-13-15-8(11(18)20-5)9(10(17)16(7)13)21-12(19)14(2,3)4/h6H,1-5H3
InChIKeyPYODYDIFCZDGCU-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.80
Rot. Bonds2

About methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate

methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate (PubChem CID 58101135) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate
PubChem CID58101135
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Namemethyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1nc2scc(C)n2c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C14H16N2O5S/c1-7-6-22-13-15-8(11(18)20-5)9(10(17)16(7)13)21-12(19)14(2,3)4/h6H,1-5H3
InChIKeyPYODYDIFCZDGCU-UHFFFAOYSA-N
XLogP1.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate (CID 58101135) is methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate is COC(=O)c1nc2scc(C)n2c(=O)c1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate?
The InChIKey is PYODYDIFCZDGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-7-6-22-13-15-8(11(18)20-5)9(10(17)16(7)13)21-12(19)14(2,3)4/h6H,1-5H3.
What are the key properties of methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate?
methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethylpropanoyloxy)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 58101135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).