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

C26H25N5O7S2 — CID 44946162

About 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44946162) has the molecular formula C26H25N5O7S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44946162
• Molecular Formula: C26H25N5O7S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1
• InChI: InChI=1S/C26H25N5O7S2/c1-37-19-8-12-22-23(16-19)39-26(28-22)30(27-17-20-9-13-24(38-20)31(33)34)25(32)18-6-10-21(11-7-18)40(35,36)29-14-4-2-3-5-15-29/h6-13,16-17H,2-5,14-15H2,1H3/b27-17+
• InChIKey: KSJJHUMAEMQKEN-WPWMEQJKSA-N
• XLogP: 5.05
• TPSA: 148.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.05
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 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44946162) is 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.

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

The InChIKey is KSJJHUMAEMQKEN-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N5O7S2/c1-37-19-8-12-22-23(16-19)39-26(28-22)30(27-17-20-9-13-24(38-20)31(33)34)25(32)18-6-10-21(11-7-18)40(35,36)29-14-4-2-3-5-15-29/h6-13,16-17H,2-5,14-15H2,1H3/b27-17+.

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

4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 583.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).