2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid

C13H12FNO2S — CID 58112046

IUPAC2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H12FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h3,5-7H,2,4H2,1H3,(H,16,17)
InChIKeyFTOIVNZCHSQZQG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.07
Rot. Bonds4

About 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid

2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (PubChem CID 58112046) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
PubChem CID58112046
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)c(F)c2)cs1
InChIInChI=1S/C13H12FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h3,5-7H,2,4H2,1H3,(H,16,17)
InChIKeyFTOIVNZCHSQZQG-UHFFFAOYSA-N
XLogP3.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (CID 58112046) is 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is Cc1nc(CCc2ccc(C(=O)O)c(F)c2)cs1.
What is the InChIKey of 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The InChIKey is FTOIVNZCHSQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-15-10(7-18-8)4-2-9-3-5-11(13(16)17)12(14)6-9/h3,5-7H,2,4H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 58112046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).