N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C26H33N3O5S2 — CID 43979948

About N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 43979948) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 43979948
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C26H33N3O5S2/c1-5-33-14-12-29-23-15-18(2)19(3)16-24(23)35-26(29)27-25(30)20-8-10-22(11-9-20)36(31,32)28(4)17-21-7-6-13-34-21/h8-11,15-16,21H,5-7,12-14,17H2,1-4H3/b27-26-
• InChIKey: KEPSHNAIZSFYFJ-RQZHXJHFSA-N
• XLogP: 3.90
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	3.90
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 N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 43979948) is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The InChIKey is KEPSHNAIZSFYFJ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-5-33-14-12-29-23-15-18(2)19(3)16-24(23)35-26(29)27-25(30)20-8-10-22(11-9-20)36(31,32)28(4)17-21-7-6-13-34-21/h8-11,15-16,21H,5-7,12-14,17H2,1-4H3/b27-26-.

What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 531.70 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 43979948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).