2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C13H10FN3O2S — CID 81336738

IUPAC2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H10FN3O2S/c1-8-6-16-13(20-7-12(18)19)17(8)10-2-3-11(14)9(4-10)5-15/h2-4,6H,7H2,1H3,(H,18,19)
InChIKeyPANJZNBMPWNIOU-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.37
Rot. Bonds4

About 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336738) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336738
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H10FN3O2S/c1-8-6-16-13(20-7-12(18)19)17(8)10-2-3-11(14)9(4-10)5-15/h2-4,6H,7H2,1H3,(H,18,19)
InChIKeyPANJZNBMPWNIOU-UHFFFAOYSA-N
XLogP2.37
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[1-(2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961785
N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4186468
2-{[1-(2,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961787
2-{[1-(3,4-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961713
2-({1-[4-(propan-2-yl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid
CID 4961804
2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961783
2-{[1-(2,4-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961784
2-{[1-(2,3-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961786
2-{[1-(3-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961838
[5-(4-Fluoro-phenyl)-1-propyl-1H-imidazol-2-ylsulfanyl]-acetic acid
CID 651233
2-[1-[3-(Trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide
CID 7150977
Ethyl 2-(1,4-diphenylimidazol-2-yl)sulfanylacetate
CID 2816892

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81336738) is 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PANJZNBMPWNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c1-8-6-16-13(20-7-12(18)19)17(8)10-2-3-11(14)9(4-10)5-15/h2-4,6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 291.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).