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

C11H13F3N2O3S — CID 106697143

IUPAC5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)c1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C11H13F3N2O3S/c1-3-4-16(5-11(12,13)14)10-15-7(9(18)19)8(20-10)6(2)17/h3-5H2,1-2H3,(H,18,19)
InChIKeyJHQMTWJXKBQRRG-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.82
Rot. Bonds6

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

5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697143) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697143
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)c1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C11H13F3N2O3S/c1-3-4-16(5-11(12,13)14)10-15-7(9(18)19)8(20-10)6(2)17/h3-5H2,1-2H3,(H,18,19)
InChIKeyJHQMTWJXKBQRRG-UHFFFAOYSA-N
XLogP2.82
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid (CID 106697143) is 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid is CCCN(CC(F)(F)F)c1nc(C(=O)O)c(C(C)=O)s1.
What is the InChIKey of 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JHQMTWJXKBQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-3-4-16(5-11(12,13)14)10-15-7(9(18)19)8(20-10)6(2)17/h3-5H2,1-2H3,(H,18,19).
What are the key properties of 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).