2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C13H13BrN2O2S — CID 81337072

IUPAC2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ccccc2Br)c(SCC(=O)O)n1
InChIInChI=1S/C13H13BrN2O2S/c1-9-6-16(13(15-9)19-8-12(17)18)7-10-4-2-3-5-11(10)14/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyBYMLOVQOOZPVEL-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.18
Rot. Bonds5

About 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337072) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337072
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ccccc2Br)c(SCC(=O)O)n1
InChIInChI=1S/C13H13BrN2O2S/c1-9-6-16(13(15-9)19-8-12(17)18)7-10-4-2-3-5-11(10)14/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyBYMLOVQOOZPVEL-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114128574
2-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336473
2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337097
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336771
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337072) is 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(Cc2ccccc2Br)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is BYMLOVQOOZPVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-9-6-16(13(15-9)19-8-12(17)18)7-10-4-2-3-5-11(10)14/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 341.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).