3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one

C13H11N3O4S — CID 110742058

IUPAC3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H11N3O4S/c17-12-6-5-9(14-15-12)13(18)16-7-8-21(19,20)11-4-2-1-3-10(11)16/h1-6H,7-8H2,(H,15,17)
InChIKeyXURJVRTYFOEECF-UHFFFAOYSA-N
MW305.32 g/mol
LogP0.20
Rot. Bonds1

About 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one

3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one (PubChem CID 110742058) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one
PubChem CID110742058
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H11N3O4S/c17-12-6-5-9(14-15-12)13(18)16-7-8-21(19,20)11-4-2-1-3-10(11)16/h1-6H,7-8H2,(H,15,17)
InChIKeyXURJVRTYFOEECF-UHFFFAOYSA-N
XLogP0.20
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one (CID 110742058) is 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one?
The InChIKey is XURJVRTYFOEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-12-6-5-9(14-15-12)13(18)16-7-8-21(19,20)11-4-2-1-3-10(11)16/h1-6H,7-8H2,(H,15,17).
What are the key properties of 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one?
3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one has a molecular weight of 305.32 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-4-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 110742058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).