3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C22H18N4O7S — CID 44946142

About 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44946142) has the molecular formula C22H18N4O7S and a molecular weight of 482.47 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44946142
• Molecular Formula: C22H18N4O7S
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.09
• IUPAC Name: 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: COc1cc(OC)cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C22H18N4O7S/c1-30-14-4-6-18-19(11-14)34-22(24-18)25(23-12-15-5-7-20(33-15)26(28)29)21(27)13-8-16(31-2)10-17(9-13)32-3/h4-12H,1-3H3/b23-12+
• InChIKey: PJWOJKQUHKRGKT-FSJBWODESA-N
• XLogP: 4.50
• TPSA: 129.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44946142) is 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is COc1cc(OC)cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The InChIKey is PJWOJKQUHKRGKT-FSJBWODESA-N. The full InChI is InChI=1S/C22H18N4O7S/c1-30-14-4-6-18-19(11-14)34-22(24-18)25(23-12-15-5-7-20(33-15)26(28)29)21(27)13-8-16(31-2)10-17(9-13)32-3/h4-12H,1-3H3/b23-12+.

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

3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 482.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).