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

C26H26N4O4S3 — CID 44944430

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44944430) has the molecular formula C26H26N4O4S3 and a molecular weight of 554.72 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44944430
• Molecular Formula: C26H26N4O4S3
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1
• InChI: InChI=1S/C26H26N4O4S3/c1-18-7-12-23-24(15-18)36-26(28-23)30(27-16-21-6-4-14-35-21)25(31)19-8-10-22(11-9-19)37(32,33)29(2)17-20-5-3-13-34-20/h4,6-12,14-16,20H,3,5,13,17H2,1-2H3/b27-16+
• InChIKey: FINYITNFUKNNQM-JVWAILMASA-N
• XLogP: 5.15
• TPSA: 92.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44944430) is N-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1.

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

The InChIKey is FINYITNFUKNNQM-JVWAILMASA-N. The full InChI is InChI=1S/C26H26N4O4S3/c1-18-7-12-23-24(15-18)36-26(28-23)30(27-16-21-6-4-14-35-21)25(31)19-8-10-22(11-9-19)37(32,33)29(2)17-20-5-3-13-34-20/h4,6-12,14-16,20H,3,5,13,17H2,1-2H3/b27-16+.

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

N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 554.72 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44944430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).