(3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C25H24N2O3S — CID 46276751

About (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

(3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46276751) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

• Compound Name: (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• PubChem CID: 46276751
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• SMILES: Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)cc3C)S2(=O)=O)cc1
• InChI: InChI=1S/C25H24N2O3S/c1-17-8-11-20(12-9-17)16-27-23-7-5-4-6-21(23)25(28)24(31(27,29)30)15-26-22-13-10-18(2)14-19(22)3/h4-15,26H,16H2,1-3H3/b24-15+
• InChIKey: YFIMCRXSVKJXEP-BUVRLJJBSA-N
• XLogP: 5.10
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The IUPAC name of (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46276751) is (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

What is the SMILES notation for (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The canonical SMILES for (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)cc3C)S2(=O)=O)cc1.

What is the InChIKey of (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The InChIKey is YFIMCRXSVKJXEP-BUVRLJJBSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-17-8-11-20(12-9-17)16-27-23-7-5-4-6-21(23)25(28)24(31(27,29)30)15-26-22-13-10-18(2)14-19(22)3/h4-15,26H,16H2,1-3H3/b24-15+.

What are the key properties of (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

(3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 432.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46276751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).