N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide

C26H19BrN4O4S2 — CID 44941870

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 44941870) has the molecular formula C26H19BrN4O4S2 and a molecular weight of 595.50 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 44941870
• Molecular Formula: C26H19BrN4O4S2
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.00
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C26H19BrN4O4S2/c1-30(20-6-3-2-4-7-20)37(33,34)22-12-9-18(10-13-22)25(32)31(28-17-21-8-5-15-35-21)26-29-23-14-11-19(27)16-24(23)36-26/h2-17H,1H3/b28-17+
• InChIKey: VAXKGAKMNVLHPT-OGLMXYFKSA-N
• XLogP: 6.16
• TPSA: 96.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	6.16
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]-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide (CID 44941870) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccco2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is VAXKGAKMNVLHPT-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H19BrN4O4S2/c1-30(20-6-3-2-4-7-20)37(33,34)22-12-9-18(10-13-22)25(32)31(28-17-21-8-5-15-35-21)26-29-23-14-11-19(27)16-24(23)36-26/h2-17H,1H3/b28-17+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 595.50 g/mol, XLogP of 6.16, 7 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]-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 44941870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).