N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C29H23FN4O3S2 — CID 44942769

About N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44942769) has the molecular formula C29H23FN4O3S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44942769
• Molecular Formula: C29H23FN4O3S2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C29H23FN4O3S2/c1-2-33(24-11-7-4-8-12-24)39(36,37)25-16-13-22(14-17-25)28(35)34(31-20-21-9-5-3-6-10-21)29-32-26-18-15-23(30)19-27(26)38-29/h3-20H,2H2,1H3/b31-20+
• InChIKey: HDCHFLWHZAYUSM-AJBULDERSA-N
• XLogP: 6.33
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.33
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]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 44942769) is N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is HDCHFLWHZAYUSM-AJBULDERSA-N. The full InChI is InChI=1S/C29H23FN4O3S2/c1-2-33(24-11-7-4-8-12-24)39(36,37)25-16-13-22(14-17-25)28(35)34(31-20-21-9-5-3-6-10-21)29-32-26-18-15-23(30)19-27(26)38-29/h3-20H,2H2,1H3/b31-20+.

What are the key properties of N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 558.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-4-[ethyl(phenyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44942769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).