(3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C24H19ClN2O5S — CID 46276839

About (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

(3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46276839) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

• Compound Name: (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• PubChem CID: 46276839
• Molecular Formula: C24H19ClN2O5S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.07
• IUPAC Name: (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
• SMILES: O=C1/C(=C\NCc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
• InChI: InChI=1S/C24H19ClN2O5S/c25-18-8-5-16(6-9-18)14-27-20-4-2-1-3-19(20)24(28)23(33(27,29)30)13-26-12-17-7-10-21-22(11-17)32-15-31-21/h1-11,13,26H,12,14-15H2/b23-13+
• InChIKey: ZVDHHQSHXNUGOW-YDZHTSKRSA-N
• XLogP: 4.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The IUPAC name of (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46276839) is (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

What is the SMILES notation for (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The canonical SMILES for (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is O=C1/C(=C\NCc2ccc3c(c2)OCO3)S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.

What is the InChIKey of (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

The InChIKey is ZVDHHQSHXNUGOW-YDZHTSKRSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c25-18-8-5-16(6-9-18)14-27-20-4-2-1-3-19(20)24(28)23(33(27,29)30)13-26-12-17-7-10-21-22(11-17)32-15-31-21/h1-11,13,26H,12,14-15H2/b23-13+.

What are the key properties of (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?

(3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 482.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).