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

C16H20N4O4S — CID 3079884

IUPAC2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCCC(Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O)N(O)CC
InChIInChI=1S/C16H20N4O4S/c1-3-11(20(22)4-2)10-19-16(21)15-14(9-17-19)25(23,24)13-8-6-5-7-12(13)18-15/h5-9,11,18,22H,3-4,10H2,1-2H3
InChIKeyFBWXPRJOAWIBRY-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.62
Rot. Bonds5

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

2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (PubChem CID 3079884) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.

Molecular Properties

Compound Name2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
PubChem CID3079884
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one
SMILESCCC(Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O)N(O)CC
InChIInChI=1S/C16H20N4O4S/c1-3-11(20(22)4-2)10-19-16(21)15-14(9-17-19)25(23,24)13-8-6-5-7-12(13)18-15/h5-9,11,18,22H,3-4,10H2,1-2H3
InChIKeyFBWXPRJOAWIBRY-UHFFFAOYSA-N
XLogP1.62
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The IUPAC name of 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one (CID 3079884) is 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one.
What is the SMILES notation for 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The canonical SMILES for 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is CCC(Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O)N(O)CC.
What is the InChIKey of 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
The InChIKey is FBWXPRJOAWIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-3-11(20(22)4-2)10-19-16(21)15-14(9-17-19)25(23,24)13-8-6-5-7-12(13)18-15/h5-9,11,18,22H,3-4,10H2,1-2H3.
What are the key properties of 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one?
2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one has a molecular weight of 364.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one is sourced from PubChem (CID 3079884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).