2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone

C23H20N2OS — CID 132528824

IUPAC2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2SC(Nc3ccccc3)=Nc3ccccc32)cc1
InChIInChI=1S/C23H20N2OS/c1-16-11-13-17(14-12-16)21(26)15-22-19-9-5-6-10-20(19)25-23(27-22)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,25)
InChIKeyONLLBRJYVSKOPA-UHFFFAOYSA-N
MW372.49 g/mol
LogP6.16
Rot. Bonds4

About 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone

2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone (PubChem CID 132528824) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone
PubChem CID132528824
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2SC(Nc3ccccc3)=Nc3ccccc32)cc1
InChIInChI=1S/C23H20N2OS/c1-16-11-13-17(14-12-16)21(26)15-22-19-9-5-6-10-20(19)25-23(27-22)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,25)
InChIKeyONLLBRJYVSKOPA-UHFFFAOYSA-N
XLogP6.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone 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-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone (CID 132528824) is 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CC2SC(Nc3ccccc3)=Nc3ccccc32)cc1.
What is the InChIKey of 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is ONLLBRJYVSKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-11-13-17(14-12-16)21(26)15-22-19-9-5-6-10-20(19)25-23(27-22)24-18-7-3-2-4-8-18/h2-14,22H,15H2,1H3,(H,24,25).
What are the key properties of 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone?
2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-4H-3,1-benzothiazin-4-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 132528824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).