4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

C24H18N2O4S — CID 46297133

IUPAC4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H18N2O4S/c1-2-30-20-13-9-18(10-14-20)24(27)23-16-26(19-11-7-17(15-25)8-12-19)21-5-3-4-6-22(21)31(23,28)29/h3-14,16H,2H2,1H3
InChIKeyAEMURTVNXHTZFJ-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.61
Rot. Bonds5

About 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 46297133) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID46297133
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H18N2O4S/c1-2-30-20-13-9-18(10-14-20)24(27)23-16-26(19-11-7-17(15-25)8-12-19)21-5-3-4-6-22(21)31(23,28)29/h3-14,16H,2H2,1H3
InChIKeyAEMURTVNXHTZFJ-UHFFFAOYSA-N
XLogP4.61
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

Analyze 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile 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-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 46297133) is 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is CCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is AEMURTVNXHTZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-2-30-20-13-9-18(10-14-20)24(27)23-16-26(19-11-7-17(15-25)8-12-19)21-5-3-4-6-22(21)31(23,28)29/h3-14,16H,2H2,1H3.
What are the key properties of 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 430.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 46297133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).