ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate

C11H11NO3S — CID 3749252

IUPACethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyJTPWXHVRRAHTHX-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds2

About ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate

ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 3749252) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate
PubChem CID3749252
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyJTPWXHVRRAHTHX-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate 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 ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate (CID 3749252) is ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is JTPWXHVRRAHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9/h3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate?
ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 3749252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).