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

C21H14BrN3O4S — CID 44941859

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 44941859) has the molecular formula C21H14BrN3O4S and a molecular weight of 484.33 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 44941859
• Molecular Formula: C21H14BrN3O4S
• Molecular Weight: 484.33 g/mol
• Exact Mass: 482.99
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: O=C(c1ccc2c(c1)OCCO2)N(/N=C/c1ccco1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C21H14BrN3O4S/c22-14-4-5-16-19(11-14)30-21(24-16)25(23-12-15-2-1-7-27-15)20(26)13-3-6-17-18(10-13)29-9-8-28-17/h1-7,10-12H,8-9H2/b23-12+
• InChIKey: WUWSUBFFSUHUJU-FSJBWODESA-N
• XLogP: 5.10
• TPSA: 77.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.33
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 44941859) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(c1ccc2c(c1)OCCO2)N(/N=C/c1ccco1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is WUWSUBFFSUHUJU-FSJBWODESA-N. The full InChI is InChI=1S/C21H14BrN3O4S/c22-14-4-5-16-19(11-14)30-21(24-16)25(23-12-15-2-1-7-27-15)20(26)13-3-6-17-18(10-13)29-9-8-28-17/h1-7,10-12H,8-9H2/b23-12+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 484.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 44941859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).