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

C28H31N3O5S2 — CID 43939445

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

4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939445) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43939445
• Molecular Formula: C28H31N3O5S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.17
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C28H31N3O5S2/c1-4-35-19-18-31-26-24(36-5-2)12-9-13-25(26)37-28(31)29-27(32)22-14-16-23(17-15-22)38(33,34)30(3)20-21-10-7-6-8-11-21/h6-17H,4-5,18-20H2,1-3H3/b29-28-
• InChIKey: HXAUEQKBSFAVBP-ZIADKAODSA-N
• XLogP: 4.70
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43939445) is 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

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

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

The InChIKey is HXAUEQKBSFAVBP-ZIADKAODSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-4-35-19-18-31-26-24(36-5-2)12-9-13-25(26)37-28(31)29-27(32)22-14-16-23(17-15-22)38(33,34)30(3)20-21-10-7-6-8-11-21/h6-17H,4-5,18-20H2,1-3H3/b29-28-.

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

4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 553.71 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).