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

C15H17N3O2S — CID 13470790

IUPAC5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC1CC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1
InChIInChI=1S/C15H17N3O2S/c1-8(2)18-11-7-10(4-5-12(11)21-15(18)20)14-9(3)6-13(19)16-17-14/h4-5,7-9H,6H2,1-3H3,(H,16,19)
InChIKeyQOGFQPUPNYBNTP-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.50
Rot. Bonds2

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

5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 13470790) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID13470790
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC1CC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1
InChIInChI=1S/C15H17N3O2S/c1-8(2)18-11-7-10(4-5-12(11)21-15(18)20)14-9(3)6-13(19)16-17-14/h4-5,7-9H,6H2,1-3H3,(H,16,19)
InChIKeyQOGFQPUPNYBNTP-UHFFFAOYSA-N
XLogP2.50
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one (CID 13470790) is 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one is CC1CC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1.
What is the InChIKey of 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is QOGFQPUPNYBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-8(2)18-11-7-10(4-5-12(11)21-15(18)20)14-9(3)6-13(19)16-17-14/h4-5,7-9H,6H2,1-3H3,(H,16,19).
What are the key properties of 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 303.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 13470790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).