3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid

C13H11F3N2O3S — CID 91314073

IUPAC3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1sc(Nc2ccccc2C(F)(F)F)nc1O
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)7-3-1-2-4-8(7)17-12-18-11(21)9(22-12)5-6-10(19)20/h1-4,21H,5-6H2,(H,17,18)(H,19,20)
InChIKeyOCFZGGTYYUEPGM-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.63
Rot. Bonds5

About 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid

3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 91314073) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid
PubChem CID91314073
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1sc(Nc2ccccc2C(F)(F)F)nc1O
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)7-3-1-2-4-8(7)17-12-18-11(21)9(22-12)5-6-10(19)20/h1-4,21H,5-6H2,(H,17,18)(H,19,20)
InChIKeyOCFZGGTYYUEPGM-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
2-[2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80570658
2-[2-(trifluoromethyl)anilino]-5-[[2-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazol-4-ol
CID 162395917
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 78908729
2-[2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 58958518
2-(2-anilino-4-hydroxy-1,3-thiazol-5-yl)-N-(2-chlorophenyl)acetamide
CID 91431214
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 115091900

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid (CID 91314073) is 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1sc(Nc2ccccc2C(F)(F)F)nc1O.
What is the InChIKey of 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is OCFZGGTYYUEPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c14-13(15,16)7-3-1-2-4-8(7)17-12-18-11(21)9(22-12)5-6-10(19)20/h1-4,21H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid?
3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 332.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 91314073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).