2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C9H9F3N2O3S — CID 66379100

IUPAC2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-6(15)13-3-7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17)
InChIKeySJOSKGXMKSNRLB-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.80
Rot. Bonds5

About 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379100) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379100
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-6(15)13-3-7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17)
InChIKeySJOSKGXMKSNRLB-UHFFFAOYSA-N
XLogP1.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 127597082
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244829
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244739
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381418
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378898

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379100) is 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCC(F)(F)F)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SJOSKGXMKSNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-6(15)13-3-7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17).
What are the key properties of 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).