4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

C12H11FN2O2S — CID 116824076

IUPAC4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2ccc(F)c(C)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C12H11FN2O2S/c1-6-5-7(3-4-8(6)13)9-10(11(16)17)15-12(14-9)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKGRFRYFQMUIIBD-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 116824076) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID116824076
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2ccc(F)c(C)c2)c(C(=O)O)[nH]1
InChIInChI=1S/C12H11FN2O2S/c1-6-5-7(3-4-8(6)13)9-10(11(16)17)15-12(14-9)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyKGRFRYFQMUIIBD-UHFFFAOYSA-N
XLogP2.94
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824077
2-amino-4-(3,4-difluorophenyl)-1H-imidazole-5-carboxylic acid
CID 82477054
5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 82079702
5-chloro-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82298915
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-yl-1H-imidazol-5-yl]acetic acid
CID 95479005
4-(4-fluoro-3-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82133814
4-ethyl-3-(4-fluoro-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82362385
2-tert-butyl-4-(4-fluoro-3-methylphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692082
1-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]ethanone
CID 116880620
5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383042
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878701

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (CID 116824076) is 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is CSc1nc(-c2ccc(F)c(C)c2)c(C(=O)O)[nH]1.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is KGRFRYFQMUIIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-6-5-7(3-4-8(6)13)9-10(11(16)17)15-12(14-9)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116824076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).