4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C31H27N3O2S — CID 44944147

About 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44944147) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44944147
• Molecular Formula: C31H27N3O2S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc(Cc3ccccc3)cc2)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C31H27N3O2S/c1-3-36-27-16-12-25(13-17-27)21-32-34(31-33-28-18-9-22(2)19-29(28)37-31)30(35)26-14-10-24(11-15-26)20-23-7-5-4-6-8-23/h4-19,21H,3,20H2,1-2H3/b32-21+
• InChIKey: CRZCWEICBZGLKL-RUMWWMSVSA-N
• XLogP: 7.28
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44944147) is 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(Cc3ccccc3)cc2)c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is CRZCWEICBZGLKL-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-3-36-27-16-12-25(13-17-27)21-32-34(31-33-28-18-9-22(2)19-29(28)37-31)30(35)26-14-10-24(11-15-26)20-23-7-5-4-6-8-23/h4-19,21H,3,20H2,1-2H3/b32-21+.

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

4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 505.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44944147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).