5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid

C10H7FN2O2S — CID 138570868

IUPAC5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1ncc(S)[nH]1
InChIInChI=1S/C10H7FN2O2S/c11-5-1-2-6(7(3-5)10(14)15)9-12-4-8(16)13-9/h1-4,16H,(H,12,13)(H,14,15)
InChIKeyBBQXZXWSPQOBRU-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds2

About 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid

5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid (PubChem CID 138570868) has the molecular formula C10H7FN2O2S and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
PubChem CID138570868
Molecular FormulaC10H7FN2O2S
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Name5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1ncc(S)[nH]1
InChIInChI=1S/C10H7FN2O2S/c11-5-1-2-6(7(3-5)10(14)15)9-12-4-8(16)13-9/h1-4,16H,(H,12,13)(H,14,15)
InChIKeyBBQXZXWSPQOBRU-UHFFFAOYSA-N
XLogP2.20
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
CID 138570733
2-(5-fluoro-2-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62388939
2-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 107923917
5-fluoro-2-(4-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225681
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
5-fluoro-2-(2,4,6-trifluorophenyl)benzoic acid
CID 53211223
2-(2-chloro-5-fluorophenyl)-5-fluorobenzoic acid
CID 105395623
5-fluoro-2-(4-methyl-3-pyridinyl)benzoic acid
CID 66271663
2-chloro-5-(4-fluoro-2-hydroxyphenyl)pyridine-4-carboxylic acid
CID 53222942
5-fluoro-2-quinolin-7-ylbenzoic acid
CID 81223879
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
2-(2-bromo-4-fluorophenyl)-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 103436100

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid (CID 138570868) is 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid is O=C(O)c1cc(F)ccc1-c1ncc(S)[nH]1.
What is the InChIKey of 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
The InChIKey is BBQXZXWSPQOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S/c11-5-1-2-6(7(3-5)10(14)15)9-12-4-8(16)13-9/h1-4,16H,(H,12,13)(H,14,15).
What are the key properties of 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid?
5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 138570868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).