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

C26H25N5O6S2 — CID 44944944

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

4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44944944) has the molecular formula C26H25N5O6S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44944944
• Molecular Formula: C26H25N5O6S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.12
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1
• InChI: InChI=1S/C26H25N5O6S2/c1-18-6-12-22-23(16-18)38-26(28-22)30(27-17-20-9-13-24(37-20)31(33)34)25(32)19-7-10-21(11-8-19)39(35,36)29-14-4-2-3-5-15-29/h6-13,16-17H,2-5,14-15H2,1H3/b27-17+
• InChIKey: NYLVNCSYUBRYIY-WPWMEQJKSA-N
• XLogP: 5.35
• TPSA: 139.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.35
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 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44944944) is 4-(azepan-1-ylsulfonyl)-N-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is Cc1ccc2nc(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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The InChIKey is NYLVNCSYUBRYIY-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N5O6S2/c1-18-6-12-22-23(16-18)38-26(28-22)30(27-17-20-9-13-24(37-20)31(33)34)25(32)19-7-10-21(11-8-19)39(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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 567.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44944944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).