3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid

C11H9N3O3S — CID 136965903

IUPAC3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C11H9N3O3S/c15-7-3-1-6(2-4-7)12-9-5-8(11(16)17)10(18)14-13-9/h1-5,15H,(H,12,13)(H,14,18)(H,16,17)
InChIKeyXOPPYLYNYWHKBH-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.29
Rot. Bonds3

About 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid

3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid (PubChem CID 136965903) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
PubChem CID136965903
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C11H9N3O3S/c15-7-3-1-6(2-4-7)12-9-5-8(11(16)17)10(18)14-13-9/h1-5,15H,(H,12,13)(H,14,18)(H,16,17)
InChIKeyXOPPYLYNYWHKBH-UHFFFAOYSA-N
XLogP2.29
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid
CID 117103054
6-(4-hydroxyanilino)pyrimidine-4-carboxylic acid
CID 68554703
6-anilino-3-hydroxy-2-methylpyridine-4-carboxylic acid
CID 13227966
2-(4-hydroxyanilino)benzoic acid
CID 11593806
5-(4-hydroxyanilino)benzene-1,3-dicarboxylic acid
CID 118352492
2-(4-iodoanilino)quinoline-4-carboxylic acid
CID 43154791
2-(4-bromoanilino)-5-chloropyridine-4-carboxylic acid
CID 114919117
5-amino-2-(4-ethylanilino)pyridine-4-carboxylic acid
CID 114090020
3-amino-6-(4-chloroanilino)pyridazine-4-carboxylic acid
CID 117103121
2-(4-ethylanilino)quinoline-4-carboxylic acid
CID 4166547
4-[(6-chloropyrimidin-4-yl)amino]phenol
CID 18009128
3-[(6-oxo-1H-pyridazin-3-yl)amino]benzoic acid
CID 71521390

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The IUPAC name of 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid (CID 136965903) is 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid is O=C(O)c1cc(Nc2ccc(O)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
The InChIKey is XOPPYLYNYWHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-7-3-1-6(2-4-7)12-9-5-8(11(16)17)10(18)14-13-9/h1-5,15H,(H,12,13)(H,14,18)(H,16,17).
What are the key properties of 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid?
3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyanilino)-6-sulfanylidene-1H-pyridazine-5-carboxylic acid is sourced from PubChem (CID 136965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).