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

C12H10Br2N2O2S — CID 81337652

IUPAC2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br
InChIInChI=1S/C12H10Br2N2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIAIXMWBFJNMNPC-UHFFFAOYSA-N
MW406.10 g/mol
LogP3.88
Rot. Bonds4

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

2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337652) has the molecular formula C12H10Br2N2O2S and a molecular weight of 406.10 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337652
Molecular FormulaC12H10Br2N2O2S
Molecular Weight406.10 g/mol
Exact Mass403.88
IUPAC Name2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br
InChIInChI=1S/C12H10Br2N2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIAIXMWBFJNMNPC-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337652) is 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1ccc(Br)cc1Br.
What is the InChIKey of 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is IAIXMWBFJNMNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 406.10 g/mol, XLogP of 3.88, 4 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-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).