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

C10H11F3N2O3S — CID 106697798

IUPAC5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5(16)7-6(8(17)18)14-9(19-7)15(2)4-3-10(11,12)13/h3-4H2,1-2H3,(H,17,18)
InChIKeyCJUFNGKNWSQTPA-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.43
Rot. Bonds5

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

5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697798) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697798
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-5(16)7-6(8(17)18)14-9(19-7)15(2)4-3-10(11,12)13/h3-4H2,1-2H3,(H,17,18)
InChIKeyCJUFNGKNWSQTPA-UHFFFAOYSA-N
XLogP2.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.43
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(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid (CID 106697798) is 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(C)CCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJUFNGKNWSQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-5(16)7-6(8(17)18)14-9(19-7)15(2)4-3-10(11,12)13/h3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).