3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid

C8H9F3N2O2S — CID 122059333

IUPAC3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCN(CCC(=O)O)c1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c1-13(3-2-6(14)15)7-12-4-5(16-7)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyILONFZOWBJSKMK-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.07
Rot. Bonds4

About 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 122059333) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID122059333
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCN(CCC(=O)O)c1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c1-13(3-2-6(14)15)7-12-4-5(16-7)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyILONFZOWBJSKMK-UHFFFAOYSA-N
XLogP2.07
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Dimethylamino)-1,3-thiazole-5-carboxylic acid
CID 62753131
(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 164629549
N-ethyl-5-methyl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 87961106
[4-[5-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174550483
2-[2,2-Difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid
CID 176306865
[2-[Propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-5-yl]methanol
CID 62752492
[2-[Methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-5-yl]methanol
CID 62752989
[2-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-5-yl]methanol
CID 62753345
2-[Methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62753654
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62754675
2-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62754676
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62754677

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 122059333) is 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is CN(CCC(=O)O)c1ncc(C(F)(F)F)s1.
What is the InChIKey of 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is ILONFZOWBJSKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13(3-2-6(14)15)7-12-4-5(16-7)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 254.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 122059333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).