2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde

C10H8N2O3S — CID 115165953

IUPAC2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
SMILESNc1ccc2c(c1)N(C(=O)C=O)C(=O)CS2
InChIInChI=1S/C10H8N2O3S/c11-6-1-2-8-7(3-6)12(9(14)4-13)10(15)5-16-8/h1-4H,5,11H2
InChIKeyJKAKVNLHAJQCNP-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.43
Rot. Bonds1

About 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde

2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde (PubChem CID 115165953) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
PubChem CID115165953
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde
SMILESNc1ccc2c(c1)N(C(=O)C=O)C(=O)CS2
InChIInChI=1S/C10H8N2O3S/c11-6-1-2-8-7(3-6)12(9(14)4-13)10(15)5-16-8/h1-4H,5,11H2
InChIKeyJKAKVNLHAJQCNP-UHFFFAOYSA-N
XLogP0.43
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde 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 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde (CID 115165953) is 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde is Nc1ccc2c(c1)N(C(=O)C=O)C(=O)CS2.
What is the InChIKey of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde?
The InChIKey is JKAKVNLHAJQCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c11-6-1-2-8-7(3-6)12(9(14)4-13)10(15)5-16-8/h1-4H,5,11H2.
What are the key properties of 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde?
2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde has a molecular weight of 236.25 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-oxo-1,4-benzothiazin-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 115165953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).