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

C22H15FN4O4S — CID 44943335

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44943335) has the molecular formula C22H15FN4O4S and a molecular weight of 450.45 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44943335
• Molecular Formula: C22H15FN4O4S
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.08
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: COc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C22H15FN4O4S/c1-31-18-9-4-15(5-10-18)21(28)26(22-25-19-11-6-16(23)12-20(19)32-22)24-13-14-2-7-17(8-3-14)27(29)30/h2-13H,1H3/b24-13+
• InChIKey: DPYQUUFONVDLGT-ZMOGYAJESA-N
• XLogP: 5.03
• TPSA: 97.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44943335) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is DPYQUUFONVDLGT-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H15FN4O4S/c1-31-18-9-4-15(5-10-18)21(28)26(22-25-19-11-6-16(23)12-20(19)32-22)24-13-14-2-7-17(8-3-14)27(29)30/h2-13H,1H3/b24-13+.

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 450.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44943335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).