2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C13H10ClN3O2S — CID 107809539

IUPAC2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(C#N)cc2Cl)c(SCC(=O)O)n1
InChIInChI=1S/C13H10ClN3O2S/c1-8-6-17(13(16-8)20-7-12(18)19)11-3-2-9(5-15)4-10(11)14/h2-4,6H,7H2,1H3,(H,18,19)
InChIKeyUTKDKNRUZNBLKF-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.88
Rot. Bonds4

About 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 107809539) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID107809539
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(C#N)cc2Cl)c(SCC(=O)O)n1
InChIInChI=1S/C13H10ClN3O2S/c1-8-6-17(13(16-8)20-7-12(18)19)11-3-2-9(5-15)4-10(11)14/h2-4,6H,7H2,1H3,(H,18,19)
InChIKeyUTKDKNRUZNBLKF-UHFFFAOYSA-N
XLogP2.88
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343102
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337694
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 114257775
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336771
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 107809539) is 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2ccc(C#N)cc2Cl)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UTKDKNRUZNBLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-8-6-17(13(16-8)20-7-12(18)19)11-3-2-9(5-15)4-10(11)14/h2-4,6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 307.76 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107809539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).