tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid

C11H14F3N3O3S — CID 87871120

IUPACtert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cnc(NC(=O)C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)17(9(19)20)5-6-4-15-8(21-6)16-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyOQBWLWVKGSZYBM-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid

tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid (PubChem CID 87871120) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid
PubChem CID87871120
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Nametert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cnc(NC(=O)C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)17(9(19)20)5-6-4-15-8(21-6)16-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,19,20)(H,15,16,18)
InChIKeyOQBWLWVKGSZYBM-UHFFFAOYSA-N
XLogP2.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid (CID 87871120) is tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid is CC(C)(C)N(Cc1cnc(NC(=O)C(F)(F)F)s1)C(=O)O.
What is the InChIKey of tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid?
The InChIKey is OQBWLWVKGSZYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-10(2,3)17(9(19)20)5-6-4-15-8(21-6)16-7(18)11(12,13)14/h4H,5H2,1-3H3,(H,19,20)(H,15,16,18).
What are the key properties of tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid?
tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid has a molecular weight of 325.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 87871120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).