2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C12H10BrClN2O2S — CID 103480959

IUPAC2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cccc(Cl)c1Br
InChIInChI=1S/C12H10BrClN2O2S/c1-7-5-15-12(19-6-10(17)18)16(7)9-4-2-3-8(14)11(9)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAICKPESTTSISQS-UHFFFAOYSA-N
MW361.65 g/mol
LogP3.77
Rot. Bonds4

About 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 103480959) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID103480959
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC Name2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cccc(Cl)c1Br
InChIInChI=1S/C12H10BrClN2O2S/c1-7-5-15-12(19-6-10(17)18)16(7)9-4-2-3-8(14)11(9)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyAICKPESTTSISQS-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721
2-(5-methyl-1-quinolin-8-ylimidazol-2-yl)sulfanylacetic acid
CID 81344523
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 103480959) is 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1cccc(Cl)c1Br.
What is the InChIKey of 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AICKPESTTSISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c1-7-5-15-12(19-6-10(17)18)16(7)9-4-2-3-8(14)11(9)13/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 361.65 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103480959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).