N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide

C26H26FN3O5S2 — CID 121042116

About N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121042116) has the molecular formula C26H26FN3O5S2 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121042116
• Molecular Formula: C26H26FN3O5S2
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H26FN3O5S2/c1-3-34-15-14-30-23-13-10-21(35-4-2)17-24(23)36-26(30)28-25(31)18-6-5-7-20(16-18)29-37(32,33)22-11-8-19(27)9-12-22/h5-13,16-17,29H,3-4,14-15H2,1-2H3/b28-26-
• InChIKey: CUQOSYVGYYGPAZ-SGEDCAFJSA-N
• XLogP: 4.82
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
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]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121042116) is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(OCC)ccc21.

What is the InChIKey of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The InChIKey is CUQOSYVGYYGPAZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H26FN3O5S2/c1-3-34-15-14-30-23-13-10-21(35-4-2)17-24(23)36-26(30)28-25(31)18-6-5-7-20(16-18)29-37(32,33)22-11-8-19(27)9-12-22/h5-13,16-17,29H,3-4,14-15H2,1-2H3/b28-26-.

What are the key properties of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 543.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 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]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).