N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide

C23H17BrN4O4S — CID 44941609

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 44941609) has the molecular formula C23H17BrN4O4S and a molecular weight of 525.38 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
• PubChem CID: 44941609
• Molecular Formula: C23H17BrN4O4S
• Molecular Weight: 525.38 g/mol
• Exact Mass: 524.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C23H17BrN4O4S/c1-2-32-19-10-3-15(4-11-19)14-25-27(22(29)16-5-8-18(9-6-16)28(30)31)23-26-20-12-7-17(24)13-21(20)33-23/h3-14H,2H2,1H3/b25-14+
• InChIKey: BKHJEEFHSHHROJ-AFUMVMLFSA-N
• XLogP: 6.05
• TPSA: 97.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-ethoxyphenyl)methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 44941609) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide.

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

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

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

The InChIKey is BKHJEEFHSHHROJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17BrN4O4S/c1-2-32-19-10-3-15(4-11-19)14-25-27(22(29)16-5-8-18(9-6-16)28(30)31)23-26-20-12-7-17(24)13-21(20)33-23/h3-14H,2H2,1H3/b25-14+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 525.38 g/mol, XLogP of 6.05, 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)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 44941609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).