2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C16H18N2O5S — CID 167809634

IUPAC2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCc1sc2ncc(C(=O)OCC34COC(CCO3)C4)c(=O)n2c1C
InChIInChI=1S/C16H18N2O5S/c1-9-10(2)24-15-17-6-12(13(19)18(9)15)14(20)22-8-16-5-11(21-7-16)3-4-23-16/h6,11H,3-5,7-8H2,1-2H3
InChIKeyBZOQCWMBNCZHJT-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.48
Rot. Bonds3

About 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 167809634) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID167809634
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCc1sc2ncc(C(=O)OCC34COC(CCO3)C4)c(=O)n2c1C
InChIInChI=1S/C16H18N2O5S/c1-9-10(2)24-15-17-6-12(13(19)18(9)15)14(20)22-8-16-5-11(21-7-16)3-4-23-16/h6,11H,3-5,7-8H2,1-2H3
InChIKeyBZOQCWMBNCZHJT-UHFFFAOYSA-N
XLogP1.48
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 167809634) is 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is Cc1sc2ncc(C(=O)OCC34COC(CCO3)C4)c(=O)n2c1C.
What is the InChIKey of 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BZOQCWMBNCZHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-9-10(2)24-15-17-6-12(13(19)18(9)15)14(20)22-8-16-5-11(21-7-16)3-4-23-16/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxabicyclo[3.2.1]octan-1-ylmethyl 2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 167809634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).