2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H14Br2N2O2S — CID 64865336

IUPAC2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br
InChIInChI=1S/C14H14Br2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyMPADOQJTIFMAGV-UHFFFAOYSA-N
MW434.15 g/mol
LogP4.70
Rot. Bonds5

About 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64865336) has the molecular formula C14H14Br2N2O2S and a molecular weight of 434.15 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64865336
Molecular FormulaC14H14Br2N2O2S
Molecular Weight434.15 g/mol
Exact Mass431.91
IUPAC Name2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br
InChIInChI=1S/C14H14Br2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyMPADOQJTIFMAGV-UHFFFAOYSA-N
XLogP4.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[1-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961829
2-[1-(4-Bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063556
2-[1-(2-Bromo-4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063911
2-[1-(2-Bromo-4,6-difluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43347836
2-[1-(5-Bromo-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43555872
2-[1-[4-Bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid
CID 60791453
2-[1-[4-Bromo-3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid
CID 64855144
2-[1-(4-Fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64862802
2-[1-(3-Fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64862997
2-[1-(2-Fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[1-(2,4-Difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863382
2-[1-(3,4-Difluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863383

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64865336) is 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br.
What is the InChIKey of 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is MPADOQJTIFMAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)11-4-3-9(15)5-10(11)16/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 434.15 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64865336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).