2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid

C13H11N3O2S — CID 62313331

IUPAC2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1cccc(Cn2ccnc2SCC(=O)O)c1
InChIInChI=1S/C13H11N3O2S/c14-7-10-2-1-3-11(6-10)8-16-5-4-15-13(16)19-9-12(17)18/h1-6H,8-9H2,(H,17,18)
InChIKeyKWJNODMLDWVJME-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.98
Rot. Bonds5

About 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 62313331) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID62313331
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1cccc(Cn2ccnc2SCC(=O)O)c1
InChIInChI=1S/C13H11N3O2S/c14-7-10-2-1-3-11(6-10)8-16-5-4-15-13(16)19-9-12(17)18/h1-6H,8-9H2,(H,17,18)
InChIKeyKWJNODMLDWVJME-UHFFFAOYSA-N
XLogP1.98
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 62313331) is 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid is N#Cc1cccc(Cn2ccnc2SCC(=O)O)c1.
What is the InChIKey of 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KWJNODMLDWVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-7-10-2-1-3-11(6-10)8-16-5-4-15-13(16)19-9-12(17)18/h1-6H,8-9H2,(H,17,18).
What are the key properties of 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 273.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62313331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).