2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid

C13H12FNO3S — CID 104651306

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid
SMILESCCc1nc(COc2cccc(F)c2C(=O)O)cs1
InChIInChI=1S/C13H12FNO3S/c1-2-11-15-8(7-19-11)6-18-10-5-3-4-9(14)12(10)13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyHOABNCRATHOSFA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid

2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid (PubChem CID 104651306) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid
PubChem CID104651306
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid
SMILESCCc1nc(COc2cccc(F)c2C(=O)O)cs1
InChIInChI=1S/C13H12FNO3S/c1-2-11-15-8(7-19-11)6-18-10-5-3-4-9(14)12(10)13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyHOABNCRATHOSFA-UHFFFAOYSA-N
XLogP3.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 104651304
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-fluorophenyl]ethanone
CID 112726596
[2-chloro-6-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 114318303
[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-fluorophenyl]methanamine
CID 112608195
2-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 43310246
2-[(1,3-diethylpyrazol-5-yl)methoxy]-6-fluorobenzoic acid
CID 107014090
N-[[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 115953378
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-fluorophenyl]ethanamine
CID 107700129
4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3,5-dimethylbenzoic acid
CID 61484277
1-[2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]propan-1-amine
CID 61484148

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid (CID 104651306) is 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid is CCc1nc(COc2cccc(F)c2C(=O)O)cs1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid?
The InChIKey is HOABNCRATHOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-2-11-15-8(7-19-11)6-18-10-5-3-4-9(14)12(10)13(16)17/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid?
2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid is sourced from PubChem (CID 104651306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).