4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C23H18FN5O5S2 — CID 44943343

About 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44943343) has the molecular formula C23H18FN5O5S2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44943343
• Molecular Formula: C23H18FN5O5S2
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.07
• IUPAC Name: 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C23H18FN5O5S2/c1-27(2)36(33,34)19-10-5-16(6-11-19)22(30)28(23-26-20-12-7-17(24)13-21(20)35-23)25-14-15-3-8-18(9-4-15)29(31)32/h3-14H,1-2H3/b25-14+
• InChIKey: CREFCOOVDARYBQ-AFUMVMLFSA-N
• XLogP: 4.27
• TPSA: 126.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44943343) is 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is CREFCOOVDARYBQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18FN5O5S2/c1-27(2)36(33,34)19-10-5-16(6-11-19)22(30)28(23-26-20-12-7-17(24)13-21(20)35-23)25-14-15-3-8-18(9-4-15)29(31)32/h3-14H,1-2H3/b25-14+.

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

4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 527.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).