5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid

C12H11FN2O2S — CID 63293008

IUPAC5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCn1ccnc1SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-15-5-4-14-12(15)18-7-8-2-3-9(13)6-10(8)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJGUXWEOEBQFHNZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.55
Rot. Bonds4

About 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid

5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 63293008) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID63293008
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCn1ccnc1SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2S/c1-15-5-4-14-12(15)18-7-8-2-3-9(13)6-10(8)11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyJGUXWEOEBQFHNZ-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
5-fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 43417411
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
1-(3-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 43226508
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267
5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821
5-fluoro-2-(1-methylimidazol-2-yl)oxybenzoic acid
CID 115298212
1-(2,5-diethylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 52887676
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
1-methyl-2-[(2-methylphenyl)methylsulfanyl]imidazole
CID 5063073
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid (CID 63293008) is 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid is Cn1ccnc1SCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JGUXWEOEBQFHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-5-4-14-12(15)18-7-8-2-3-9(13)6-10(8)11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 63293008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).