2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H9F3N4O3S — CID 79263197

IUPAC2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(=O)n2ncsc2n1)CC(F)(F)F
InChIInChI=1S/C10H9F3N4O3S/c11-10(12,13)4-16(3-8(19)20)2-6-1-7(18)17-9(15-6)21-5-14-17/h1,5H,2-4H2,(H,19,20)
InChIKeyZLNWRCRIDNOOAC-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.60
Rot. Bonds5

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

2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263197) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263197
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cc(=O)n2ncsc2n1)CC(F)(F)F
InChIInChI=1S/C10H9F3N4O3S/c11-10(12,13)4-16(3-8(19)20)2-6-1-7(18)17-9(15-6)21-5-14-17/h1,5H,2-4H2,(H,19,20)
InChIKeyZLNWRCRIDNOOAC-UHFFFAOYSA-N
XLogP0.60
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263197) is 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1cc(=O)n2ncsc2n1)CC(F)(F)F.
What is the InChIKey of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZLNWRCRIDNOOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c11-10(12,13)4-16(3-8(19)20)2-6-1-7(18)17-9(15-6)21-5-14-17/h1,5H,2-4H2,(H,19,20).
What are the key properties of 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 322.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).