2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C12H11ClN2O2S — CID 81337467

IUPAC2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2S/c1-8-6-14-12(18-7-11(16)17)15(8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCPJUDBGQGZMPPK-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.01
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337467) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337467
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O2S/c1-8-6-14-12(18-7-11(16)17)15(8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCPJUDBGQGZMPPK-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-(5-methyl-1-quinolin-8-ylimidazol-2-yl)sulfanylacetic acid
CID 81344523
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337467) is 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CPJUDBGQGZMPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-8-6-14-12(18-7-11(16)17)15(8)10-5-3-2-4-9(10)13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).