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

C23H19ClN2O3S — CID 46506670

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

(3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46506670) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• PubChem CID: 46506670
• Molecular Formula: C23H19ClN2O3S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.08
• IUPAC Name: (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• SMILES: Cc1cccc(CN2c3ccccc3C(=O)/C(=C/Nc3cccc(Cl)c3)S2(=O)=O)c1
• InChI: InChI=1S/C23H19ClN2O3S/c1-16-6-4-7-17(12-16)15-26-21-11-3-2-10-20(21)23(27)22(30(26,28)29)14-25-19-9-5-8-18(24)13-19/h2-14,25H,15H2,1H3/b22-14-
• InChIKey: AVHJOCWMEUDNDD-HMAPJEAMSA-N
• XLogP: 5.13
• 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	438.94
LogP ≤ 5	5.13
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 (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The IUPAC name of (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46506670) is (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

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

The canonical SMILES for (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is Cc1cccc(CN2c3ccccc3C(=O)/C(=C/Nc3cccc(Cl)c3)S2(=O)=O)c1.

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

The InChIKey is AVHJOCWMEUDNDD-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-16-6-4-7-17(12-16)15-26-21-11-3-2-10-20(21)23(27)22(30(26,28)29)14-25-19-9-5-8-18(24)13-19/h2-14,25H,15H2,1H3/b22-14-.

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

(3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).