methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C11H13N3O3S — CID 57019654

IUPACmethyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(C(C)(C)C)nn12
InChIInChI=1S/C11H13N3O3S/c1-11(2,3)9-13-14-6(8(16)17-4)5-7(15)12-10(14)18-9/h5H,1-4H3
InChIKeyJJXWNQZHDHGOSX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.24
Rot. Bonds1

About methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 57019654) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID57019654
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(C(C)(C)C)nn12
InChIInChI=1S/C11H13N3O3S/c1-11(2,3)9-13-14-6(8(16)17-4)5-7(15)12-10(14)18-9/h5H,1-4H3
InChIKeyJJXWNQZHDHGOSX-UHFFFAOYSA-N
XLogP1.24
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 57019654) is methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)nc2sc(C(C)(C)C)nn12.
What is the InChIKey of methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is JJXWNQZHDHGOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-11(2,3)9-13-14-6(8(16)17-4)5-7(15)12-10(14)18-9/h5H,1-4H3.
What are the key properties of methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 57019654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).