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

C9H9F3N2O3S — CID 106697562

IUPAC5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)14-8(18-6)13-3-2-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17)
InChIKeyAOXSZLPSCYOZOV-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.41
Rot. Bonds5

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

5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697562) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697562
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)14-8(18-6)13-3-2-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17)
InChIKeyAOXSZLPSCYOZOV-UHFFFAOYSA-N
XLogP2.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
CID 106697954
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-methyl-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
CID 115523007
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
methyl 4-methyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
CID 80570205
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
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
5-acetyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697130
5-acetyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 114181846

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid (CID 106697562) is 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCCC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AOXSZLPSCYOZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-4(15)6-5(7(16)17)14-8(18-6)13-3-2-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).