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

C19H16N6O2S — CID 175729530

IUPACmethyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N(C)c1ccc(Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C19H16N6O2S/c1-25(13-7-5-11-20-17(13)18(26)27-2)16-10-9-15(23-24-16)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23)
InChIKeyZWGBOKKQNXADAH-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds5

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

methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate (PubChem CID 175729530) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
PubChem CID175729530
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Namemethyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1N(C)c1ccc(Nc2nc3ccccc3s2)nn1
InChIInChI=1S/C19H16N6O2S/c1-25(13-7-5-11-20-17(13)18(26)27-2)16-10-9-15(23-24-16)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23)
InChIKeyZWGBOKKQNXADAH-UHFFFAOYSA-N
XLogP3.78
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
CID 175729395
methyl 3-[acetyl(pyridin-2-yl)amino]pyridine-2-carboxylate
CID 91144843
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-(3-bromo-2-pyridinyl)-1,3-benzothiazol-2-amine
CID 61375649
N-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 145410692
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
2-amino-N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 848501
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
CID 82548339

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate (CID 175729530) is methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate is COC(=O)c1ncccc1N(C)c1ccc(Nc2nc3ccccc3s2)nn1.
What is the InChIKey of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The InChIKey is ZWGBOKKQNXADAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-25(13-7-5-11-20-17(13)18(26)27-2)16-10-9-15(23-24-16)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 175729530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).