4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C26H33Cl2N3O4S2 — CID 43939423

About 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939423) has the molecular formula C26H33Cl2N3O4S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43939423
• Molecular Formula: C26H33Cl2N3O4S2
• Molecular Weight: 586.61 g/mol
• Exact Mass: 585.13
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CCOCC)cc1
• InChI: InChI=1S/C26H33Cl2N3O4S2/c1-4-7-15-30(16-8-5-2)37(33,34)20-11-9-19(10-12-20)25(32)29-26-31(17-18-35-6-3)24-22(36-26)14-13-21(27)23(24)28/h9-14H,4-8,15-18H2,1-3H3/b29-26-
• InChIKey: GRGZIORBOSKJLP-WCTVFOPTSA-N
• XLogP: 6.38
• 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	586.61
LogP ≤ 5	6.38
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-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43939423) is 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CCOCC)cc1.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is GRGZIORBOSKJLP-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S2/c1-4-7-15-30(16-8-5-2)37(33,34)20-11-9-19(10-12-20)25(32)29-26-31(17-18-35-6-3)24-22(36-26)14-13-21(27)23(24)28/h9-14H,4-8,15-18H2,1-3H3/b29-26-.

What are the key properties of 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 586.61 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).