[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate

C11H10F3N3O3S — CID 54401458

IUPAC[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)C(F)(F)F)c1ncc2sccn12
InChIInChI=1S/C11H10F3N3O3S/c1-6(18)20-5-7(16-10(19)11(12,13)14)9-15-4-8-17(9)2-3-21-8/h2-4,7H,5H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyVNSMTTCCSFIHLL-ZETCQYMHSA-N
MW321.28 g/mol
LogP1.68
Rot. Bonds4

About [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate

[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate (PubChem CID 54401458) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate
PubChem CID54401458
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)C(F)(F)F)c1ncc2sccn12
InChIInChI=1S/C11H10F3N3O3S/c1-6(18)20-5-7(16-10(19)11(12,13)14)9-15-4-8-17(9)2-3-21-8/h2-4,7H,5H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyVNSMTTCCSFIHLL-ZETCQYMHSA-N
XLogP1.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate?
The IUPAC name of [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate (CID 54401458) is [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate.
What is the SMILES notation for [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate?
The canonical SMILES for [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate is CC(=O)OC[C@H](NC(=O)C(F)(F)F)c1ncc2sccn12.
What is the InChIKey of [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate?
The InChIKey is VNSMTTCCSFIHLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-6(18)20-5-7(16-10(19)11(12,13)14)9-15-4-8-17(9)2-3-21-8/h2-4,7H,5H2,1H3,(H,16,19)/t7-/m0/s1.
What are the key properties of [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate?
[(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate has a molecular weight of 321.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-imidazo[5,1-b][1,3]thiazol-5-yl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] acetate is sourced from PubChem (CID 54401458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).