2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid

C14H11F3N2O3S — CID 9158574

IUPAC2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H11F3N2O3S/c1-7(12-19-10(6-23-12)13(21)22)11(20)18-9-5-3-2-4-8(9)14(15,16)17/h2-7H,1H3,(H,18,20)(H,21,22)/t7-/m0/s1
InChIKeyHQEXLAQPZQUOPR-ZETCQYMHSA-N
MW344.31 g/mol
LogP3.60
Rot. Bonds4

About 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 9158574) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID9158574
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H11F3N2O3S/c1-7(12-19-10(6-23-12)13(21)22)11(20)18-9-5-3-2-4-8(9)14(15,16)17/h2-7H,1H3,(H,18,20)(H,21,22)/t7-/m0/s1
InChIKeyHQEXLAQPZQUOPR-ZETCQYMHSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642338
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642334
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158332
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8936507
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642331
2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
CID 9158338
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
4-N-(4-methyl-1,3-thiazol-2-yl)-1-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 145489343
2-[2-[1-(2-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 16642297
6-propan-2-yl-N-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 113200454
2-[1-(2-cyanoanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374137
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 9158574) is 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid is C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HQEXLAQPZQUOPR-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-7(12-19-10(6-23-12)13(21)22)11(20)18-9-5-3-2-4-8(9)14(15,16)17/h2-7H,1H3,(H,18,20)(H,21,22)/t7-/m0/s1.
What are the key properties of 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 344.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 9158574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).