2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde

C12H13NO2S — CID 84616060

IUPAC2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
SMILESCN1C(=O)C(C)(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C12H13NO2S/c1-12(2)11(15)13(3)9-5-4-8(7-14)6-10(9)16-12/h4-7H,1-3H3
InChIKeyXZABCJWYTFBCAV-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.35
Rot. Bonds1

About 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde

2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde (PubChem CID 84616060) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde.

Molecular Properties

Compound Name2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
PubChem CID84616060
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
SMILESCN1C(=O)C(C)(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C12H13NO2S/c1-12(2)11(15)13(3)9-5-4-8(7-14)6-10(9)16-12/h4-7H,1-3H3
InChIKeyXZABCJWYTFBCAV-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-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 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The IUPAC name of 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde (CID 84616060) is 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde.
What is the SMILES notation for 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The canonical SMILES for 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde is CN1C(=O)C(C)(C)Sc2cc(C=O)ccc21.
What is the InChIKey of 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
The InChIKey is XZABCJWYTFBCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-12(2)11(15)13(3)9-5-4-8(7-14)6-10(9)16-12/h4-7H,1-3H3.
What are the key properties of 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde?
2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde has a molecular weight of 235.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde is sourced from PubChem (CID 84616060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).