6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid

C18H14N6O2S — CID 155592552

IUPAC6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid
SMILESCN(c1ccc(Nc2nc3ccccc3s2)nn1)c1cccc(C(=O)O)n1
InChIInChI=1S/C18H14N6O2S/c1-24(15-8-4-6-12(19-15)17(25)26)16-10-9-14(22-23-16)21-18-20-11-5-2-3-7-13(11)27-18/h2-10H,1H3,(H,25,26)(H,20,21,22)
InChIKeyHRBCWDWUONFPJV-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.69
Rot. Bonds5

About 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid (PubChem CID 155592552) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid
PubChem CID155592552
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid
SMILESCN(c1ccc(Nc2nc3ccccc3s2)nn1)c1cccc(C(=O)O)n1
InChIInChI=1S/C18H14N6O2S/c1-24(15-8-4-6-12(19-15)17(25)26)16-10-9-14(22-23-16)21-18-20-11-5-2-3-7-13(11)27-18/h2-10H,1H3,(H,25,26)(H,20,21,22)
InChIKeyHRBCWDWUONFPJV-UHFFFAOYSA-N
XLogP3.69
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid (CID 155592552) is 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid is CN(c1ccc(Nc2nc3ccccc3s2)nn1)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid?
The InChIKey is HRBCWDWUONFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-24(15-8-4-6-12(19-15)17(25)26)16-10-9-14(22-23-16)21-18-20-11-5-2-3-7-13(11)27-18/h2-10H,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid?
6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155592552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).