3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid

C10H7FN2O2S — CID 2113993

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C10H7FN2O2S/c11-6-1-3-7(4-2-6)13-8(9(14)15)5-12-10(13)16/h1-5H,(H,12,16)(H,14,15)
InChIKeyUKSLCIJKCIRDMD-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.37
Rot. Bonds2

About 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid (PubChem CID 2113993) has the molecular formula C10H7FN2O2S and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid
PubChem CID2113993
Molecular FormulaC10H7FN2O2S
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C10H7FN2O2S/c11-6-1-3-7(4-2-6)13-8(9(14)15)5-12-10(13)16/h1-5H,(H,12,16)(H,14,15)
InChIKeyUKSLCIJKCIRDMD-UHFFFAOYSA-N
XLogP2.37
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid (CID 2113993) is 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid is O=C(O)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
The InChIKey is UKSLCIJKCIRDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2S/c11-6-1-3-7(4-2-6)13-8(9(14)15)5-12-10(13)16/h1-5H,(H,12,16)(H,14,15).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 2113993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).