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

C27H29FN4O3S3 — CID 44943210

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

4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44943210) has the molecular formula C27H29FN4O3S3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44943210
• Molecular Formula: C27H29FN4O3S3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C27H29FN4O3S3/c1-3-5-15-31(16-6-4-2)38(34,35)23-12-9-20(10-13-23)26(33)32(29-19-22-8-7-17-36-22)27-30-24-14-11-21(28)18-25(24)37-27/h7-14,17-19H,3-6,15-16H2,1-2H3/b29-19+
• InChIKey: VMPAQGMFOMPQSP-VUTHCHCSSA-N
• XLogP: 6.77
• TPSA: 82.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.77
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-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44943210) is 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

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

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

The InChIKey is VMPAQGMFOMPQSP-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29FN4O3S3/c1-3-5-15-31(16-6-4-2)38(34,35)23-12-9-20(10-13-23)26(33)32(29-19-22-8-7-17-36-22)27-30-24-14-11-21(28)18-25(24)37-27/h7-14,17-19H,3-6,15-16H2,1-2H3/b29-19+.

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

4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 572.75 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44943210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).