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

C10H11F3N2O3S — CID 79403032

IUPAC3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5-7(9(17)18)8(19-14-5)15(2)6(16)3-4-10(11,12)13/h3-4H2,1-2H3,(H,17,18)
InChIKeySEGJQJKTTIBWND-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.46
Rot. Bonds4

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

3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79403032) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79403032
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5-7(9(17)18)8(19-14-5)15(2)6(16)3-4-10(11,12)13/h3-4H2,1-2H3,(H,17,18)
InChIKeySEGJQJKTTIBWND-UHFFFAOYSA-N
XLogP2.46
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.46
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(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79403032) is 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is SEGJQJKTTIBWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-5-7(9(17)18)8(19-14-5)15(2)6(16)3-4-10(11,12)13/h3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(4,4,4-trifluorobutanoyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79403032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).