4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C26H26ClN3O4S2 — CID 43939447

About 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939447) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43939447
• Molecular Formula: C26H26ClN3O4S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.11
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(Cl)c21
• InChI: InChI=1S/C26H26ClN3O4S2/c1-3-34-17-16-30-24-22(27)10-7-11-23(24)35-26(30)28-25(31)20-12-14-21(15-13-20)36(32,33)29(2)18-19-8-5-4-6-9-19/h4-15H,3,16-18H2,1-2H3/b28-26-
• InChIKey: LWKRZXWRRMIXHT-SGEDCAFJSA-N
• XLogP: 4.95
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	4.95
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-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43939447) is 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(Cl)c21.

What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is LWKRZXWRRMIXHT-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c1-3-34-17-16-30-24-22(27)10-7-11-23(24)35-26(30)28-25(31)20-12-14-21(15-13-20)36(32,33)29(2)18-19-8-5-4-6-9-19/h4-15H,3,16-18H2,1-2H3/b28-26-.

What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 544.10 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).