[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate

C11H12F3N3O4S — CID 22916692

IUPAC[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
SMILESCC(=O)OCC(NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyUOHFTHFWLWLQDY-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.37
Rot. Bonds6

About [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate

[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate (PubChem CID 22916692) has the molecular formula C11H12F3N3O4S and a molecular weight of 339.30 g/mol. Its IUPAC name is [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate.

Molecular Properties

Compound Name[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
PubChem CID22916692
Molecular FormulaC11H12F3N3O4S
Molecular Weight339.30 g/mol
Exact Mass339.05
IUPAC Name[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate
SMILESCC(=O)OCC(NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20)
InChIKeyUOHFTHFWLWLQDY-UHFFFAOYSA-N
XLogP0.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The IUPAC name of [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate (CID 22916692) is [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate.
What is the SMILES notation for [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The canonical SMILES for [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate is CC(=O)OCC(NC(=O)C(F)(F)F)C(=O)NCc1nccs1.
What is the InChIKey of [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
The InChIKey is UOHFTHFWLWLQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4S/c1-6(18)21-5-7(17-10(20)11(12,13)14)9(19)16-4-8-15-2-3-22-8/h2-3,7H,4-5H2,1H3,(H,16,19)(H,17,20).
What are the key properties of [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate?
[3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate has a molecular weight of 339.30 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(1,3-thiazol-2-ylmethylamino)-2-[(2,2,2-trifluoroacetyl)amino]propyl] acetate is sourced from PubChem (CID 22916692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).