2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid

C10H12N4O3S — CID 53213241

IUPAC2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid
SMILESCCc1cc(=O)n2nc(N(C)CC(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-3-6-4-7(15)14-9(11-6)18-10(12-14)13(2)5-8(16)17/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyZKLAKLAAPUQGNW-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.23
Rot. Bonds4

About 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid

2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid (PubChem CID 53213241) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid
PubChem CID53213241
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid
SMILESCCc1cc(=O)n2nc(N(C)CC(=O)O)sc2n1
InChIInChI=1S/C10H12N4O3S/c1-3-6-4-7(15)14-9(11-6)18-10(12-14)13(2)5-8(16)17/h4H,3,5H2,1-2H3,(H,16,17)
InChIKeyZKLAKLAAPUQGNW-UHFFFAOYSA-N
XLogP0.23
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid (CID 53213241) is 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid is CCc1cc(=O)n2nc(N(C)CC(=O)O)sc2n1.
What is the InChIKey of 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid?
The InChIKey is ZKLAKLAAPUQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-3-6-4-7(15)14-9(11-6)18-10(12-14)13(2)5-8(16)17/h4H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid?
2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid has a molecular weight of 268.30 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-methylamino]acetic acid is sourced from PubChem (CID 53213241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).