2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one

C15H18N4O3S — CID 3079879

IUPAC2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCN(C)CCCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C15H18N4O3S/c1-18(2)8-5-9-19-15(20)14-13(10-16-19)23(21,22)12-7-4-3-6-11(12)17-14/h3-4,6-7,10,17H,5,8-9H2,1-2H3
InChIKeyXJZWTKQAXXGUCF-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.08
Rot. Bonds4

About 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one

2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (PubChem CID 3079879) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
PubChem CID3079879
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCN(C)CCCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C15H18N4O3S/c1-18(2)8-5-9-19-15(20)14-13(10-16-19)23(21,22)12-7-4-3-6-11(12)17-14/h3-4,6-7,10,17H,5,8-9H2,1-2H3
InChIKeyXJZWTKQAXXGUCF-UHFFFAOYSA-N
XLogP1.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (CID 3079879) is 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is CN(C)CCCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The InChIKey is XJZWTKQAXXGUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-18(2)8-5-9-19-15(20)14-13(10-16-19)23(21,22)12-7-4-3-6-11(12)17-14/h3-4,6-7,10,17H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one has a molecular weight of 334.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is sourced from PubChem (CID 3079879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).