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

C28H17F2N3O2S — CID 44943433

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

4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide (PubChem CID 44943433) has the molecular formula C28H17F2N3O2S and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
• PubChem CID: 44943433
• Molecular Formula: C28H17F2N3O2S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.10
• IUPAC Name: 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
• SMILES: O=C(c1ccccc1)c1ccc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C28H17F2N3O2S/c29-22-12-6-18(7-13-22)17-31-33(28-32-24-15-14-23(30)16-25(24)36-28)27(35)21-10-8-20(9-11-21)26(34)19-4-2-1-3-5-19/h1-17H/b31-17+
• InChIKey: VGEARXGAQUMCMR-KBVAKVRCSA-N
• XLogP: 6.49
• TPSA: 62.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide?

The IUPAC name of 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide (CID 44943433) is 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide.

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

The canonical SMILES for 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide is O=C(c1ccccc1)c1ccc(C(=O)N(/N=C/c2ccc(F)cc2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is VGEARXGAQUMCMR-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H17F2N3O2S/c29-22-12-6-18(7-13-22)17-31-33(28-32-24-15-14-23(30)16-25(24)36-28)27(35)21-10-8-20(9-11-21)26(34)19-4-2-1-3-5-19/h1-17H/b31-17+.

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

4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide has a molecular weight of 497.53 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).