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

C13H11N3O2S — CID 81337294

IUPAC2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-9-7-15-13(19-8-12(17)18)16(9)11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,17,18)
InChIKeyGQEJEQJAHMIINN-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.23
Rot. Bonds4

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

2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337294) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337294
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-9-7-15-13(19-8-12(17)18)16(9)11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,17,18)
InChIKeyGQEJEQJAHMIINN-UHFFFAOYSA-N
XLogP2.23
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337294) is 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GQEJEQJAHMIINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-7-15-13(19-8-12(17)18)16(9)11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 273.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).