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

C12H10ClFN2O2S — CID 81337721

IUPAC2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(14)4-9(10)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyQXALXKQGCQVETH-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.15
Rot. Bonds4

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

2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337721) has the molecular formula C12H10ClFN2O2S and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337721
Molecular FormulaC12H10ClFN2O2S
Molecular Weight300.74 g/mol
Exact Mass300.01
IUPAC Name2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(14)4-9(10)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyQXALXKQGCQVETH-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
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-(2,5-difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864734

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337721) is 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QXALXKQGCQVETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(14)4-9(10)13/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 300.74 g/mol, XLogP of 3.15, 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-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).