3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid

C17H10F3NO2S — CID 18613827

IUPAC3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)13-6-2-3-10(8-13)14-9-24-15(21-14)11-4-1-5-12(7-11)16(22)23/h1-9H,(H,22,23)
InChIKeyKMSGTJJKUALFNC-UHFFFAOYSA-N
MW349.33 g/mol
LogP5.19
Rot. Bonds3

About 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid

3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 18613827) has the molecular formula C17H10F3NO2S and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID18613827
Molecular FormulaC17H10F3NO2S
Molecular Weight349.33 g/mol
Exact Mass349.04
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)13-6-2-3-10(8-13)14-9-24-15(21-14)11-4-1-5-12(7-11)16(22)23/h1-9H,(H,22,23)
InChIKeyKMSGTJJKUALFNC-UHFFFAOYSA-N
XLogP5.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (CID 18613827) is 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is KMSGTJJKUALFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2S/c18-17(19,20)13-6-2-3-10(8-13)14-9-24-15(21-14)11-4-1-5-12(7-11)16(22)23/h1-9H,(H,22,23).
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 349.33 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 18613827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).