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

C11H10F3N3O3S — CID 79791587

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ccsc2n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-10(8(19)20,11(12,13)14)15-5-6-4-7(18)17-2-3-21-9(17)16-6/h2-4,15H,5H2,1H3,(H,19,20)
InChIKeyUPNDGYIWGLRSBL-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.25
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 79791587) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID79791587
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCC(NCc1cc(=O)n2ccsc2n1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-10(8(19)20,11(12,13)14)15-5-6-4-7(18)17-2-3-21-9(17)16-6/h2-4,15H,5H2,1H3,(H,19,20)
InChIKeyUPNDGYIWGLRSBL-UHFFFAOYSA-N
XLogP1.25
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 79791587) is 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[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]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is CC(NCc1cc(=O)n2ccsc2n1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is UPNDGYIWGLRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-10(8(19)20,11(12,13)14)15-5-6-4-7(18)17-2-3-21-9(17)16-6/h2-4,15H,5H2,1H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid has a molecular weight of 321.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 79791587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).