2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one

C11H11NO3S — CID 42628487

IUPAC2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one
SMILESC=CCN1c2ccccc2C(=O)CS1(=O)=O
InChIInChI=1S/C11H11NO3S/c1-2-7-12-10-6-4-3-5-9(10)11(13)8-16(12,14)15/h2-6H,1,7-8H2
InChIKeyCLJWLBXBKGSUOI-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.21
Rot. Bonds2

About 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one

2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one (PubChem CID 42628487) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one
PubChem CID42628487
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one
SMILESC=CCN1c2ccccc2C(=O)CS1(=O)=O
InChIInChI=1S/C11H11NO3S/c1-2-7-12-10-6-4-3-5-9(10)11(13)8-16(12,14)15/h2-6H,1,7-8H2
InChIKeyCLJWLBXBKGSUOI-UHFFFAOYSA-N
XLogP1.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one 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 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one?
The IUPAC name of 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one (CID 42628487) is 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one?
The canonical SMILES for 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one is C=CCN1c2ccccc2C(=O)CS1(=O)=O.
What is the InChIKey of 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one?
The InChIKey is CLJWLBXBKGSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-7-12-10-6-4-3-5-9(10)11(13)8-16(12,14)15/h2-6H,1,7-8H2.
What are the key properties of 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one?
2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one has a molecular weight of 237.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1-prop-2-enyl-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 42628487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).