N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C26H33N3O5S2 — CID 3409055

About N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3409055) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 3409055
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H33N3O5S2/c1-4-33-17-16-28-23-14-11-21(34-5-2)18-24(23)35-26(28)27-25(30)20-9-12-22(13-10-20)36(31,32)29-15-7-6-8-19(29)3/h9-14,18-19H,4-8,15-17H2,1-3H3/b27-26-
• InChIKey: NIJMRMFQCUNSBF-RQZHXJHFSA-N
• XLogP: 4.44
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 3409055) is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2cc(OCC)ccc21.

What is the InChIKey of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is NIJMRMFQCUNSBF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-4-33-17-16-28-23-14-11-21(34-5-2)18-24(23)35-26(28)27-25(30)20-9-12-22(13-10-20)36(31,32)29-15-7-6-8-19(29)3/h9-14,18-19H,4-8,15-17H2,1-3H3/b27-26-.

What are the key properties of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 531.70 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3409055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).