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

C25H31N3O6S2 — CID 43946858

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

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 43946858) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 43946858
• Molecular Formula: C25H31N3O6S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-methoxy-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(OC)ccc21
• InChI: InChI=1S/C25H31N3O6S2/c1-4-33-15-13-28-22-12-9-19(32-3)16-23(22)35-25(28)26-24(29)18-7-10-21(11-8-18)36(30,31)27(2)17-20-6-5-14-34-20/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b26-25-
• InChIKey: NYPKTRIWNKPFLI-QPLCGJKRSA-N
• XLogP: 3.29
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 43946858) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-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(OC)ccc21.

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

The InChIKey is NYPKTRIWNKPFLI-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-4-33-15-13-28-22-12-9-19(32-3)16-23(22)35-25(28)26-24(29)18-7-10-21(11-8-18)36(30,31)27(2)17-20-6-5-14-34-20/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b26-25-.

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

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 533.67 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 43946858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).