5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid

C11H13F3N2O3S — CID 106697954

IUPAC5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-6(17)8-7(9(18)19)16-10(20-8)15-5-3-2-4-11(12,13)14/h2-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyYOLFIRILCUQTPY-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.19
Rot. Bonds7

About 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697954) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697954
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-6(17)8-7(9(18)19)16-10(20-8)15-5-3-2-4-11(12,13)14/h2-5H2,1H3,(H,15,16)(H,18,19)
InChIKeyYOLFIRILCUQTPY-UHFFFAOYSA-N
XLogP3.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
5-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
CID 115523007
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106698141
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
ethyl 5-acetyl-2-[(5-amino-5-oxopentyl)amino]-1,3-thiazole-4-carboxylate
CID 106241485
5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697908
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697783
5-acetyl-2-(2-pyrrolidin-1-ylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697934
1-[3-amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]ethanone
CID 103506026
5-acetyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697130

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid (CID 106697954) is 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCCCCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YOLFIRILCUQTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-6(17)8-7(9(18)19)16-10(20-8)15-5-3-2-4-11(12,13)14/h2-5H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).