2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C14H14BrClN2O2S — CID 107614805

IUPAC2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H14BrClN2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyARHVMYXFKVPHKH-UHFFFAOYSA-N
MW389.70 g/mol
LogP4.59
Rot. Bonds5

About 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 107614805) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID107614805
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC Name2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H14BrClN2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyARHVMYXFKVPHKH-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 107614805) is 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ARHVMYXFKVPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-8(2)12-6-17-14(21-7-13(19)20)18(12)9-3-4-10(15)11(16)5-9/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 389.70 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-chlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107614805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).