6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid

C19H16N6O2S — CID 155592824

IUPAC6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
SMILESCc1c(Nc2cccc(C(=O)O)n2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C19H16N6O2S/c1-10-11(2)17(23-19-21-12-6-3-4-8-14(12)28-19)25-24-16(10)22-15-9-5-7-13(20-15)18(26)27/h3-9H,1-2H3,(H,26,27)(H,20,22,24)(H,21,23,25)
InChIKeyOFWWRLAFDKWJGJ-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.28
Rot. Bonds5

About 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid (PubChem CID 155592824) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
PubChem CID155592824
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
SMILESCc1c(Nc2cccc(C(=O)O)n2)nnc(Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C19H16N6O2S/c1-10-11(2)17(23-19-21-12-6-3-4-8-14(12)28-19)25-24-16(10)22-15-9-5-7-13(20-15)18(26)27/h3-9H,1-2H3,(H,26,27)(H,20,22,24)(H,21,23,25)
InChIKeyOFWWRLAFDKWJGJ-UHFFFAOYSA-N
XLogP4.28
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid (CID 155592824) is 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid is Cc1c(Nc2cccc(C(=O)O)n2)nnc(Nc2nc3ccccc3s2)c1C.
What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is OFWWRLAFDKWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-10-11(2)17(23-19-21-12-6-3-4-8-14(12)28-19)25-24-16(10)22-15-9-5-7-13(20-15)18(26)27/h3-9H,1-2H3,(H,26,27)(H,20,22,24)(H,21,23,25).
What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid?
6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155592824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).