2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H13F3N2O4S — CID 150075236

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H13F3N2O4S/c1-10(2,3)20-9(19)15-4-5-16-7(11(12,13)14)6(21-5)8(17)18/h4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyDQCVRTJKZYJNDJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.88
Rot. Bonds3

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 150075236) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID150075236
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H13F3N2O4S/c1-10(2,3)20-9(19)15-4-5-16-7(11(12,13)14)6(21-5)8(17)18/h4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyDQCVRTJKZYJNDJ-UHFFFAOYSA-N
XLogP2.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 150075236) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)NCc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DQCVRTJKZYJNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-10(2,3)20-9(19)15-4-5-16-7(11(12,13)14)6(21-5)8(17)18/h4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 150075236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).