4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde

C9H8N2O3S — CID 159962732

IUPAC4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde
SMILESNC1=NS(=O)(=O)Cc2cccc(C=O)c21
InChIInChI=1S/C9H8N2O3S/c10-9-8-6(4-12)2-1-3-7(8)5-15(13,14)11-9/h1-4H,5H2,(H2,10,11)
InChIKeyXKSQOCNJTRQKLB-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.05
Rot. Bonds1

About 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde

4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde (PubChem CID 159962732) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde
PubChem CID159962732
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde
SMILESNC1=NS(=O)(=O)Cc2cccc(C=O)c21
InChIInChI=1S/C9H8N2O3S/c10-9-8-6(4-12)2-1-3-7(8)5-15(13,14)11-9/h1-4H,5H2,(H2,10,11)
InChIKeyXKSQOCNJTRQKLB-UHFFFAOYSA-N
XLogP0.05
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde?
The IUPAC name of 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde (CID 159962732) is 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde.
What is the SMILES notation for 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde?
The canonical SMILES for 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde is NC1=NS(=O)(=O)Cc2cccc(C=O)c21.
What is the InChIKey of 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde?
The InChIKey is XKSQOCNJTRQKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c10-9-8-6(4-12)2-1-3-7(8)5-15(13,14)11-9/h1-4H,5H2,(H2,10,11).
What are the key properties of 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde?
4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde has a molecular weight of 224.24 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dioxo-1H-2λ6,3-benzothiazine-5-carbaldehyde is sourced from PubChem (CID 159962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).