N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide

C24H20BrN3O4S — CID 44941424

About N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide (PubChem CID 44941424) has the molecular formula C24H20BrN3O4S and a molecular weight of 526.41 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
• PubChem CID: 44941424
• Molecular Formula: C24H20BrN3O4S
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.04
• IUPAC Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C24H20BrN3O4S/c1-30-19-11-16(12-20(31-2)22(19)32-3)23(29)28(26-14-15-7-5-4-6-8-15)24-27-18-10-9-17(25)13-21(18)33-24/h4-14H,1-3H3/b26-14+
• InChIKey: XZYXMEQIRIALSW-VULFUBBASA-N
• XLogP: 5.77
• TPSA: 73.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	5.77
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-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide (CID 44941424) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC.

What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide?

The InChIKey is XZYXMEQIRIALSW-VULFUBBASA-N. The full InChI is InChI=1S/C24H20BrN3O4S/c1-30-19-11-16(12-20(31-2)22(19)32-3)23(29)28(26-14-15-7-5-4-6-8-15)24-27-18-10-9-17(25)13-21(18)33-24/h4-14H,1-3H3/b26-14+.

What are the key properties of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide?

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 526.41 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 44941424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).