2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C13H13ClN2O2S — CID 81337054

IUPAC2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(C)cnc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-8-3-4-11(10(14)5-8)16-9(2)6-15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyAIUACMKNKRDTCI-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337054) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337054
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(-n2c(C)cnc2SCC(=O)O)c(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-8-3-4-11(10(14)5-8)16-9(2)6-15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyAIUACMKNKRDTCI-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[1-(2,4-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863955
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337054) is 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1ccc(-n2c(C)cnc2SCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AIUACMKNKRDTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-3-4-11(10(14)5-8)16-9(2)6-15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.78 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).