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

C23H19BrN2O3S — CID 46276754

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

(3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46276754) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

• Compound Name: (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• PubChem CID: 46276754
• Molecular Formula: C23H19BrN2O3S
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.03
• IUPAC Name: (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• SMILES: Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(Br)cc3)S2(=O)=O)cc1
• InChI: InChI=1S/C23H19BrN2O3S/c1-16-6-8-17(9-7-16)15-26-21-5-3-2-4-20(21)23(27)22(30(26,28)29)14-25-19-12-10-18(24)11-13-19/h2-14,25H,15H2,1H3/b22-14+
• InChIKey: HOTGGXUMVXLANS-HYARGMPZSA-N
• XLogP: 5.24
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.24
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-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The IUPAC name of (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46276754) is (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

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

The canonical SMILES for (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(Br)cc3)S2(=O)=O)cc1.

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

The InChIKey is HOTGGXUMVXLANS-HYARGMPZSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-16-6-8-17(9-7-16)15-26-21-5-3-2-4-20(21)23(27)22(30(26,28)29)14-25-19-12-10-18(24)11-13-19/h2-14,25H,15H2,1H3/b22-14+.

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

(3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 483.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46276754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).