4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C26H33N3O4S2 — CID 41102179

About 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41102179) has the molecular formula C26H33N3O4S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41102179
• Molecular Formula: C26H33N3O4S2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.19
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C26H33N3O4S2/c1-4-33-16-15-29-23-17-19(2)20(3)18-24(23)34-26(29)27-25(30)21-9-11-22(12-10-21)35(31,32)28-13-7-5-6-8-14-28/h9-12,17-18H,4-8,13-16H2,1-3H3/b27-26-
• InChIKey: BEQCUEGTVWEYQK-RQZHXJHFSA-N
• XLogP: 4.66
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41102179) is 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is BEQCUEGTVWEYQK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O4S2/c1-4-33-16-15-29-23-17-19(2)20(3)18-24(23)34-26(29)27-25(30)21-9-11-22(12-10-21)35(31,32)28-13-7-5-6-8-14-28/h9-12,17-18H,4-8,13-16H2,1-3H3/b27-26-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 515.70 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).