2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid

C13H8F3NO2S — CID 47090546

IUPAC2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)4-5-11-17-7-10(20-11)12(18)19/h1-7H,(H,18,19)/b5-4+
InChIKeyKKAWZDHTMLNYJT-SNAWJCMRSA-N
MW299.27 g/mol
LogP4.03
Rot. Bonds3

About 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid

2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 47090546) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID47090546
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H8F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)4-5-11-17-7-10(20-11)12(18)19/h1-7H,(H,18,19)/b5-4+
InChIKeyKKAWZDHTMLNYJT-SNAWJCMRSA-N
XLogP4.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid (CID 47090546) is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(/C=C/c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KKAWZDHTMLNYJT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-13(15,16)9-3-1-2-8(6-9)4-5-11-17-7-10(20-11)12(18)19/h1-7H,(H,18,19)/b5-4+.
What are the key properties of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 47090546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).