2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid

C13H8N4O2S — CID 107791452

IUPAC2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-n2ccnc2SCC(=O)O)cc1C#N
InChIInChI=1S/C13H8N4O2S/c14-6-9-1-2-11(5-10(9)7-15)17-4-3-16-13(17)20-8-12(18)19/h1-5H,8H2,(H,18,19)
InChIKeyOVSIKXRFQJVHMJ-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.79
Rot. Bonds4

About 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 107791452) has the molecular formula C13H8N4O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID107791452
Molecular FormulaC13H8N4O2S
Molecular Weight284.30 g/mol
Exact Mass284.04
IUPAC Name2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESN#Cc1ccc(-n2ccnc2SCC(=O)O)cc1C#N
InChIInChI=1S/C13H8N4O2S/c14-6-9-1-2-11(5-10(9)7-15)17-4-3-16-13(17)20-8-12(18)19/h1-5H,8H2,(H,18,19)
InChIKeyOVSIKXRFQJVHMJ-UHFFFAOYSA-N
XLogP1.79
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
CID 33297267
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[1-(5-chloro-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43438544
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107607136

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid (CID 107791452) is 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid is N#Cc1ccc(-n2ccnc2SCC(=O)O)cc1C#N.
What is the InChIKey of 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is OVSIKXRFQJVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S/c14-6-9-1-2-11(5-10(9)7-15)17-4-3-16-13(17)20-8-12(18)19/h1-5H,8H2,(H,18,19).
What are the key properties of 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 284.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107791452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).