3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

C11H8FN3O2S — CID 117102735

IUPAC3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1Nc1ccccc1F
InChIInChI=1S/C11H8FN3O2S/c12-7-3-1-2-4-8(7)13-10-6(11(16)17)5-9(18)14-15-10/h1-5H,(H,13,15)(H,14,18)(H,16,17)
InChIKeyJGCGVQSUSCZFDI-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.72
Rot. Bonds3

About 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (PubChem CID 117102735) has the molecular formula C11H8FN3O2S and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
PubChem CID117102735
Molecular FormulaC11H8FN3O2S
Molecular Weight265.27 g/mol
Exact Mass265.03
IUPAC Name3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1Nc1ccccc1F
InChIInChI=1S/C11H8FN3O2S/c12-7-3-1-2-4-8(7)13-10-6(11(16)17)5-9(18)14-15-10/h1-5H,(H,13,15)(H,14,18)(H,16,17)
InChIKeyJGCGVQSUSCZFDI-UHFFFAOYSA-N
XLogP2.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (CID 117102735) is 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is O=C(O)c1cc(=S)[nH]nc1Nc1ccccc1F.
What is the InChIKey of 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The InChIKey is JGCGVQSUSCZFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2S/c12-7-3-1-2-4-8(7)13-10-6(11(16)17)5-9(18)14-15-10/h1-5H,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).