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

C9H9F3N2O3S — CID 106697089

IUPAC5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)13-8(18-6)14(2)3-9(10,11)12/h3H2,1-2H3,(H,16,17)
InChIKeyYVCHASFTBBFAAI-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.04
Rot. Bonds4

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

5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697089) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697089
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)13-8(18-6)14(2)3-9(10,11)12/h3H2,1-2H3,(H,16,17)
InChIKeyYVCHASFTBBFAAI-UHFFFAOYSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid (CID 106697089) is 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(C)CC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YVCHASFTBBFAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)13-8(18-6)14(2)3-9(10,11)12/h3H2,1-2H3,(H,16,17).
What are the key properties of 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).