4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C19H10F2N4O4S — CID 44943712

About 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44943712) has the molecular formula C19H10F2N4O4S and a molecular weight of 428.38 g/mol. Its IUPAC name is 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44943712
• Molecular Formula: C19H10F2N4O4S
• Molecular Weight: 428.38 g/mol
• Exact Mass: 428.04
• IUPAC Name: 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: O=C(c1ccc(F)cc1)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C19H10F2N4O4S/c20-12-3-1-11(2-4-12)18(26)24(22-10-14-6-8-17(29-14)25(27)28)19-23-15-7-5-13(21)9-16(15)30-19/h1-10H/b22-10+
• InChIKey: ZLGQTYREUMFAIE-LSHDLFTRSA-N
• XLogP: 4.76
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.38
LogP ≤ 5	4.76
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 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44943712) is 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is O=C(c1ccc(F)cc1)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The InChIKey is ZLGQTYREUMFAIE-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H10F2N4O4S/c20-12-3-1-11(2-4-12)18(26)24(22-10-14-6-8-17(29-14)25(27)28)19-23-15-7-5-13(21)9-16(15)30-19/h1-10H/b22-10+.

What are the key properties of 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 428.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).