3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid

C17H12FNO2S — CID 66678227

IUPAC3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3nccs3)c2)c(F)c1
InChIInChI=1S/C17H12FNO2S/c1-10-2-3-14(15(18)6-10)11-7-12(16-19-4-5-22-16)9-13(8-11)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeyPFBWFGHHROZYMA-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.62
Rot. Bonds3

About 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid

3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid (PubChem CID 66678227) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid
PubChem CID66678227
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3nccs3)c2)c(F)c1
InChIInChI=1S/C17H12FNO2S/c1-10-2-3-14(15(18)6-10)11-7-12(16-19-4-5-22-16)9-13(8-11)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeyPFBWFGHHROZYMA-UHFFFAOYSA-N
XLogP4.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid (CID 66678227) is 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-c3nccs3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid?
The InChIKey is PFBWFGHHROZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c1-10-2-3-14(15(18)6-10)11-7-12(16-19-4-5-22-16)9-13(8-11)17(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid?
3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 66678227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).