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

C14H16N4O3S — CID 3079878

IUPAC2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCN(C)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C14H16N4O3S/c1-17(2)7-8-18-14(19)13-12(9-15-18)22(20,21)11-6-4-3-5-10(11)16-13/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWDHRFLSBFQVOCW-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.69
Rot. Bonds3

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

2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (PubChem CID 3079878) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
PubChem CID3079878
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCN(C)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C14H16N4O3S/c1-17(2)7-8-18-14(19)13-12(9-15-18)22(20,21)11-6-4-3-5-10(11)16-13/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWDHRFLSBFQVOCW-UHFFFAOYSA-N
XLogP0.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (CID 3079878) is 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is CN(C)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The InChIKey is WDHRFLSBFQVOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-17(2)7-8-18-14(19)13-12(9-15-18)22(20,21)11-6-4-3-5-10(11)16-13/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one has a molecular weight of 320.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is sourced from PubChem (CID 3079878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).