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

C33H25FN4O5S2 — CID 44943881

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44943881) has the molecular formula C33H25FN4O5S2 and a molecular weight of 640.72 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44943881
• Molecular Formula: C33H25FN4O5S2
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.13
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C33H25FN4O5S2/c1-2-37(20-22-8-4-3-5-9-22)45(41,42)26-15-12-23(13-16-26)32(40)38(33-36-28-17-14-25(34)18-30(28)44-33)35-19-24-21-43-29-11-7-6-10-27(29)31(24)39/h3-19,21H,2,20H2,1H3/b35-19+
• InChIKey: UIOHQCFWAJVGOP-XZYGTATASA-N
• XLogP: 6.43
• TPSA: 113.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.43
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 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44943881) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2coc3ccccc3c2=O)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is UIOHQCFWAJVGOP-XZYGTATASA-N. The full InChI is InChI=1S/C33H25FN4O5S2/c1-2-37(20-22-8-4-3-5-9-22)45(41,42)26-15-12-23(13-16-26)32(40)38(33-36-28-17-14-25(34)18-30(28)44-33)35-19-24-21-43-29-11-7-6-10-27(29)31(24)39/h3-19,21H,2,20H2,1H3/b35-19+.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 640.72 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).