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

C29H23BrN4O3S2 — CID 44942063

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 44942063) has the molecular formula C29H23BrN4O3S2 and a molecular weight of 619.57 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 44942063
• Molecular Formula: C29H23BrN4O3S2
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.04
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: Cc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C29H23BrN4O3S2/c1-20-8-10-21(11-9-20)19-31-34(29-32-26-17-14-23(30)18-27(26)38-29)28(35)22-12-15-25(16-13-22)39(36,37)33(2)24-6-4-3-5-7-24/h3-19H,1-2H3/b31-19+
• InChIKey: WXCZYMRSYNEUNL-ZCTHSVRISA-N
• XLogP: 6.87
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	6.87
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide (CID 44942063) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide is Cc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is WXCZYMRSYNEUNL-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H23BrN4O3S2/c1-20-8-10-21(11-9-20)19-31-34(29-32-26-17-14-23(30)18-27(26)38-29)28(35)22-12-15-25(16-13-22)39(36,37)33(2)24-6-4-3-5-7-24/h3-19H,1-2H3/b31-19+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 619.57 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 44942063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).