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

C13H12FNO2S — CID 58112056

IUPAC3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H12FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyXIFKIJFYFXWWEU-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.07
Rot. Bonds4

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

3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (PubChem CID 58112056) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
PubChem CID58112056
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
SMILESCc1nc(CCc2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C13H12FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyXIFKIJFYFXWWEU-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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Related Compounds

3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 161422246
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320748
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzotriazole-5-carboxylic acid
CID 106033537
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 159881470
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid (CID 58112056) is 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is Cc1nc(CCc2ccc(C(=O)O)cc2F)cs1.
What is the InChIKey of 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
The InChIKey is XIFKIJFYFXWWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-15-11(7-18-8)5-4-9-2-3-10(13(16)17)6-12(9)14/h2-3,6-7H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid?
3-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 3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 58112056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).