4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C25H25FN4O5S3 — CID 44943217

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44943217) has the molecular formula C25H25FN4O5S3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44943217
• Molecular Formula: C25H25FN4O5S3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.10
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C25H25FN4O5S3/c1-34-13-11-29(12-14-35-2)38(32,33)21-8-5-18(6-9-21)24(31)30(27-17-20-4-3-15-36-20)25-28-22-10-7-19(26)16-23(22)37-25/h3-10,15-17H,11-14H2,1-2H3/b27-17+
• InChIKey: GVVLZHUCWOBNDJ-WPWMEQJKSA-N
• XLogP: 4.46
• TPSA: 101.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44943217) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is GVVLZHUCWOBNDJ-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H25FN4O5S3/c1-34-13-11-29(12-14-35-2)38(32,33)21-8-5-18(6-9-21)24(31)30(27-17-20-4-3-15-36-20)25-28-22-10-7-19(26)16-23(22)37-25/h3-10,15-17H,11-14H2,1-2H3/b27-17+.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 576.70 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44943217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).