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

C9H9F3N2O3S — CID 79402548

IUPAC3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-6(8(16)17)7(18-13-4)14(2)5(15)3-9(10,11)12/h3H2,1-2H3,(H,16,17)
InChIKeyPMGHVVUEXXQNOI-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.06
Rot. Bonds3

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

3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402548) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402548
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4-6(8(16)17)7(18-13-4)14(2)5(15)3-9(10,11)12/h3H2,1-2H3,(H,16,17)
InChIKeyPMGHVVUEXXQNOI-UHFFFAOYSA-N
XLogP2.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.06
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(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402548) is 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is PMGHVVUEXXQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4-6(8(16)17)7(18-13-4)14(2)5(15)3-9(10,11)12/h3H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(3,3,3-trifluoropropanoyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).