N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C25H16N4O6S — CID 44946229

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44946229) has the molecular formula C25H16N4O6S and a molecular weight of 500.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44946229
• Molecular Formula: C25H16N4O6S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.08
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C25H16N4O6S/c1-34-18-10-11-20-22(12-18)36-25(27-20)28(24(31)15-6-8-17(9-7-15)29(32)33)26-13-16-14-35-21-5-3-2-4-19(21)23(16)30/h2-14H,1H3/b26-13+
• InChIKey: IWNZVOXSKMVNCX-LGJNPRDNSA-N
• XLogP: 5.00
• TPSA: 128.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44946229) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The InChIKey is IWNZVOXSKMVNCX-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H16N4O6S/c1-34-18-10-11-20-22(12-18)36-25(27-20)28(24(31)15-6-8-17(9-7-15)29(32)33)26-13-16-14-35-21-5-3-2-4-19(21)23(16)30/h2-14H,1H3/b26-13+.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 500.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).