3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one

C13H13N3O2S — CID 13470786

IUPAC3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one
SMILESCC1CC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C13H13N3O2S/c1-7-5-11(17)14-15-12(7)8-3-4-10-9(6-8)16(2)13(18)19-10/h3-4,6-7H,5H2,1-2H3,(H,14,17)
InChIKeyXYBCOYUVNNOALK-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.46
Rot. Bonds1

About 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one

3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one (PubChem CID 13470786) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one
PubChem CID13470786
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one
SMILESCC1CC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C13H13N3O2S/c1-7-5-11(17)14-15-12(7)8-3-4-10-9(6-8)16(2)13(18)19-10/h3-4,6-7H,5H2,1-2H3,(H,14,17)
InChIKeyXYBCOYUVNNOALK-UHFFFAOYSA-N
XLogP1.46
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one (CID 13470786) is 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one is CC1CC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one?
The InChIKey is XYBCOYUVNNOALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-5-11(17)14-15-12(7)8-3-4-10-9(6-8)16(2)13(18)19-10/h3-4,6-7H,5H2,1-2H3,(H,14,17).
What are the key properties of 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one?
3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one has a molecular weight of 275.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 13470786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).