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

C28H23FN4O3S3 — CID 44943213

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44943213) has the molecular formula C28H23FN4O3S3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44943213
• Molecular Formula: C28H23FN4O3S3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.09
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H23FN4O3S3/c1-2-32(19-20-7-4-3-5-8-20)39(35,36)24-13-10-21(11-14-24)27(34)33(30-18-23-9-6-16-37-23)28-31-25-15-12-22(29)17-26(25)38-28/h3-18H,2,19H2,1H3/b30-18+
• InChIKey: FTFFYMLBWQWQCN-UXHLAJHPSA-N
• XLogP: 6.39
• TPSA: 82.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44943213) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is FTFFYMLBWQWQCN-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H23FN4O3S3/c1-2-32(19-20-7-4-3-5-8-20)39(35,36)24-13-10-21(11-14-24)27(34)33(30-18-23-9-6-16-37-23)28-31-25-15-12-22(29)17-26(25)38-28/h3-18H,2,19H2,1H3/b30-18+.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 578.72 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).