3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid

C10H9F3N4O3S — CID 79791788

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ncsc2n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H9F3N4O3S/c1-9(7(19)20,10(11,12)13)14-3-5-2-6(18)17-8(16-5)21-4-15-17/h2,4,14H,3H2,1H3,(H,19,20)
InChIKeyWYZQIIDFWKRBBT-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.65
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 79791788) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID79791788
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ncsc2n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H9F3N4O3S/c1-9(7(19)20,10(11,12)13)14-3-5-2-6(18)17-8(16-5)21-4-15-17/h2,4,14H,3H2,1H3,(H,19,20)
InChIKeyWYZQIIDFWKRBBT-UHFFFAOYSA-N
XLogP0.65
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 79791788) is 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is CC(NCc1cc(=O)n2ncsc2n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is WYZQIIDFWKRBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c1-9(7(19)20,10(11,12)13)14-3-5-2-6(18)17-8(16-5)21-4-15-17/h2,4,14H,3H2,1H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid has a molecular weight of 322.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 79791788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).