2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid

C8H9F3N2O4S2 — CID 138673990

IUPAC2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O4S2/c1-7(2,5(14)15)4-3-18-6(12-4)13-19(16,17)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyWLYLNGRGOPFVMM-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid

2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 138673990) has the molecular formula C8H9F3N2O4S2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID138673990
Molecular FormulaC8H9F3N2O4S2
Molecular Weight318.30 g/mol
Exact Mass318.00
IUPAC Name2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1csc(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O4S2/c1-7(2,5(14)15)4-3-18-6(12-4)13-19(16,17)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyWLYLNGRGOPFVMM-UHFFFAOYSA-N
XLogP1.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid (CID 138673990) is 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C(=O)O)c1csc(NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is WLYLNGRGOPFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S2/c1-7(2,5(14)15)4-3-18-6(12-4)13-19(16,17)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid?
2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 318.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethylsulfonylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 138673990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).