N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C26H26N4O5S3 — CID 44945651

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44945651) has the molecular formula C26H26N4O5S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44945651
• Molecular Formula: C26H26N4O5S3
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.11
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1
• InChI: InChI=1S/C26H26N4O5S3/c1-29(17-20-5-3-13-35-20)38(32,33)22-10-7-18(8-11-22)25(31)30(27-16-21-6-4-14-36-21)26-28-23-12-9-19(34-2)15-24(23)37-26/h4,6-12,14-16,20H,3,5,13,17H2,1-2H3/b27-16+
• InChIKey: VHIVRDCNOJUGBE-JVWAILMASA-N
• XLogP: 4.85
• TPSA: 101.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44945651) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1.

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

The InChIKey is VHIVRDCNOJUGBE-JVWAILMASA-N. The full InChI is InChI=1S/C26H26N4O5S3/c1-29(17-20-5-3-13-35-20)38(32,33)22-10-7-18(8-11-22)25(31)30(27-16-21-6-4-14-36-21)26-28-23-12-9-19(34-2)15-24(23)37-26/h4,6-12,14-16,20H,3,5,13,17H2,1-2H3/b27-16+.

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 570.72 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44945651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).