3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate

C11H5F3NO2S- — CID 23465064

IUPAC3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
SMILESO=C([O-])c1csnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-5H,(H,16,17)/p-1
InChIKeyFUHQKSUVADEEML-UHFFFAOYSA-M
MW272.23 g/mol
LogP2.19
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate

3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate (PubChem CID 23465064) has the molecular formula C11H5F3NO2S- and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
PubChem CID23465064
Molecular FormulaC11H5F3NO2S-
Molecular Weight272.23 g/mol
Exact Mass272.00
IUPAC Name3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
SMILESO=C([O-])c1csnc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-5H,(H,16,17)/p-1
InChIKeyFUHQKSUVADEEML-UHFFFAOYSA-M
XLogP2.19
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate (CID 23465064) is 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate is O=C([O-])c1csnc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate?
The InChIKey is FUHQKSUVADEEML-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-5H,(H,16,17)/p-1.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate?
3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate has a molecular weight of 272.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 23465064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).