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

C30H25FN4O4S2 — CID 44942947

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 44942947) has the molecular formula C30H25FN4O4S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 44942947
• Molecular Formula: C30H25FN4O4S2
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.13
• IUPAC Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C30H25FN4O4S2/c1-3-39-25-14-9-21(10-15-25)20-32-35(30-33-27-18-13-23(31)19-28(27)40-30)29(36)22-11-16-26(17-12-22)41(37,38)34(2)24-7-5-4-6-8-24/h4-20H,3H2,1-2H3/b32-20+
• InChIKey: CVOOQBDYLXWVMC-UZWMFBFFSA-N
• XLogP: 6.34
• 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	6.34
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 N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide (CID 44942947) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is CVOOQBDYLXWVMC-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H25FN4O4S2/c1-3-39-25-14-9-21(10-15-25)20-32-35(30-33-27-18-13-23(31)19-28(27)40-30)29(36)22-11-16-26(17-12-22)41(37,38)34(2)24-7-5-4-6-8-24/h4-20H,3H2,1-2H3/b32-20+.

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 588.69 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 44942947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).