N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H16BrN3O3S — CID 44941483

About N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44941483) has the molecular formula C23H16BrN3O3S and a molecular weight of 494.37 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 44941483
• Molecular Formula: C23H16BrN3O3S
• Molecular Weight: 494.37 g/mol
• Exact Mass: 493.01
• IUPAC Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(C1COc2ccccc2O1)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C23H16BrN3O3S/c24-16-10-11-17-21(12-16)31-23(26-17)27(25-13-15-6-2-1-3-7-15)22(28)20-14-29-18-8-4-5-9-19(18)30-20/h1-13,20H,14H2/b25-13+
• InChIKey: SWNGAFZBIXMTGS-DHRITJCHSA-N
• XLogP: 5.27
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44941483) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is SWNGAFZBIXMTGS-DHRITJCHSA-N. The full InChI is InChI=1S/C23H16BrN3O3S/c24-16-10-11-17-21(12-16)31-23(26-17)27(25-13-15-6-2-1-3-7-15)22(28)20-14-29-18-8-4-5-9-19(18)30-20/h1-13,20H,14H2/b25-13+.

What are the key properties of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 494.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44941483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).