4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide

C26H33F2N3O4S2 — CID 3432500

About 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide

4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3432500) has the molecular formula C26H33F2N3O4S2 and a molecular weight of 553.70 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3432500
• Molecular Formula: C26H33F2N3O4S2
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.19
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2CCOCC)cc1
• InChI: InChI=1S/C26H33F2N3O4S2/c1-4-7-13-30(14-8-5-2)37(33,34)21-11-9-19(10-12-21)25(32)29-26-31(15-16-35-6-3)24-22(28)17-20(27)18-23(24)36-26/h9-12,17-18H,4-8,13-16H2,1-3H3/b29-26-
• InChIKey: HCUHXAKICABBGX-WCTVFOPTSA-N
• XLogP: 5.35
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide (CID 3432500) is 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2CCOCC)cc1.

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

The InChIKey is HCUHXAKICABBGX-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H33F2N3O4S2/c1-4-7-13-30(14-8-5-2)37(33,34)21-11-9-19(10-12-21)25(32)29-26-31(15-16-35-6-3)24-22(28)17-20(27)18-23(24)36-26/h9-12,17-18H,4-8,13-16H2,1-3H3/b29-26-.

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

4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 553.70 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3432500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).