3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid

C8H7F3N2O3S — CID 79402948

IUPAC3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(17-12-3)13(2)7(16)8(9,10)11/h1-2H3,(H,14,15)
InChIKeyKYJDVELECGNELA-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.67
Rot. Bonds2

About 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402948) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402948
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(17-12-3)13(2)7(16)8(9,10)11/h1-2H3,(H,14,15)
InChIKeyKYJDVELECGNELA-UHFFFAOYSA-N
XLogP1.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402948) is 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is KYJDVELECGNELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-3-4(6(14)15)5(17-12-3)13(2)7(16)8(9,10)11/h1-2H3,(H,14,15).
What are the key properties of 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).