N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide

C26H18N4O5S — CID 44944981

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide (PubChem CID 44944981) has the molecular formula C26H18N4O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide
• PubChem CID: 44944981
• Molecular Formula: C26H18N4O5S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.10
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C26H18N4O5S/c1-17-7-13-22-23(15-17)36-26(28-22)29(27-16-21-12-14-24(35-21)30(32)33)25(31)18-8-10-20(11-9-18)34-19-5-3-2-4-6-19/h2-16H,1H3/b27-16+
• InChIKey: PXTCLARHGAUZTE-JVWAILMASA-N
• XLogP: 6.58
• TPSA: 111.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide (CID 44944981) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide?

The InChIKey is PXTCLARHGAUZTE-JVWAILMASA-N. The full InChI is InChI=1S/C26H18N4O5S/c1-17-7-13-22-23(15-17)36-26(28-22)29(27-16-21-12-14-24(35-21)30(32)33)25(31)18-8-10-20(11-9-18)34-19-5-3-2-4-6-19/h2-16H,1H3/b27-16+.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide has a molecular weight of 498.52 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenoxybenzamide is sourced from PubChem (CID 44944981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).