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

C16H20N4O3S — CID 3079880

IUPAC2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCCN(CC)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C16H20N4O3S/c1-3-19(4-2)9-10-20-16(21)15-14(11-17-20)24(22,23)13-8-6-5-7-12(13)18-15/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyNXPLGHNAKFUNKR-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.47
Rot. Bonds5

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

2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (PubChem CID 3079880) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
PubChem CID3079880
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCCN(CC)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O
InChIInChI=1S/C16H20N4O3S/c1-3-19(4-2)9-10-20-16(21)15-14(11-17-20)24(22,23)13-8-6-5-7-12(13)18-15/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyNXPLGHNAKFUNKR-UHFFFAOYSA-N
XLogP1.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The IUPAC name of 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (CID 3079880) is 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is CCN(CC)CCn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The InChIKey is NXPLGHNAKFUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-19(4-2)9-10-20-16(21)15-14(11-17-20)24(22,23)13-8-6-5-7-12(13)18-15/h5-8,11,18H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one has a molecular weight of 348.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is sourced from PubChem (CID 3079880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).