ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C11H13N3O3S — CID 54571252

IUPACethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C(C)C)nn12
InChIInChI=1S/C11H13N3O3S/c1-4-17-10(16)7-5-8(15)12-11-14(7)13-9(18-11)6(2)3/h5-6H,4H2,1-3H3
InChIKeyZXKDUCRDNKBOCJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.45
Rot. Bonds3

About ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 54571252) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID54571252
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Nameethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(=O)nc2sc(C(C)C)nn12
InChIInChI=1S/C11H13N3O3S/c1-4-17-10(16)7-5-8(15)12-11-14(7)13-9(18-11)6(2)3/h5-6H,4H2,1-3H3
InChIKeyZXKDUCRDNKBOCJ-UHFFFAOYSA-N
XLogP1.45
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 54571252) is ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(=O)nc2sc(C(C)C)nn12.
What is the InChIKey of ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is ZXKDUCRDNKBOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-4-17-10(16)7-5-8(15)12-11-14(7)13-9(18-11)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 54571252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).