6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid

C12H7N3O2S2 — CID 54919493

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H7N3O2S2/c16-11(17)8-5-6-10(15-14-8)19-12-13-7-3-1-2-4-9(7)18-12/h1-6H,(H,16,17)
InChIKeyGURBZGGTVDTUHY-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.94
Rot. Bonds3

About 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid

6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid (PubChem CID 54919493) has the molecular formula C12H7N3O2S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
PubChem CID54919493
Molecular FormulaC12H7N3O2S2
Molecular Weight289.34 g/mol
Exact Mass289.00
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H7N3O2S2/c16-11(17)8-5-6-10(15-14-8)19-12-13-7-3-1-2-4-9(7)18-12/h1-6H,(H,16,17)
InChIKeyGURBZGGTVDTUHY-UHFFFAOYSA-N
XLogP2.94
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939134
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid (CID 54919493) is 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(Sc2nc3ccccc3s2)nn1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid?
The InChIKey is GURBZGGTVDTUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S2/c16-11(17)8-5-6-10(15-14-8)19-12-13-7-3-1-2-4-9(7)18-12/h1-6H,(H,16,17).
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid?
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 54919493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).