2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C18H12FN3O2S — CID 45287414

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESN#Cc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O2S/c19-14-5-7-15(8-6-14)22-16(17(23)24)10-21-18(22)25-11-13-4-2-1-3-12(13)9-20/h1-8,10H,11H2,(H,23,24)
InChIKeyBQLOQANQVWYKGA-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.87
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 45287414) has the molecular formula C18H12FN3O2S and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID45287414
Molecular FormulaC18H12FN3O2S
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESN#Cc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O2S/c19-14-5-7-15(8-6-14)22-16(17(23)24)10-21-18(22)25-11-13-4-2-1-3-12(13)9-20/h1-8,10H,11H2,(H,23,24)
InChIKeyBQLOQANQVWYKGA-UHFFFAOYSA-N
XLogP3.87
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 45287414) is 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is N#Cc1ccccc1CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is BQLOQANQVWYKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S/c19-14-5-7-15(8-6-14)22-16(17(23)24)10-21-18(22)25-11-13-4-2-1-3-12(13)9-20/h1-8,10H,11H2,(H,23,24).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 45287414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).