4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C30H25FN4O4S2 — CID 44943592

About 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44943592) has the molecular formula C30H25FN4O4S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44943592
• Molecular Formula: C30H25FN4O4S2
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.13
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C30H25FN4O4S2/c1-34(20-22-6-4-3-5-7-22)41(37,38)26-15-10-23(11-16-26)29(36)35(32-19-21-8-13-25(39-2)14-9-21)30-33-27-17-12-24(31)18-28(27)40-30/h3-19H,20H2,1-2H3/b32-19+
• InChIKey: WJQXZKYUUCYIKW-BIZUNTBRSA-N
• XLogP: 5.95
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44943592) is 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The InChIKey is WJQXZKYUUCYIKW-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H25FN4O4S2/c1-34(20-22-6-4-3-5-7-22)41(37,38)26-15-10-23(11-16-26)29(36)35(32-19-21-8-13-25(39-2)14-9-21)30-33-27-17-12-24(31)18-28(27)40-30/h3-19H,20H2,1-2H3/b32-19+.

What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 588.69 g/mol, XLogP of 5.95, 9 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-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).