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

C20H10FN5O4S2 — CID 44943789

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 44943789) has the molecular formula C20H10FN5O4S2 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44943789
• Molecular Formula: C20H10FN5O4S2
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.02
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide
• SMILES: O=C(c1ccc2ncsc2c1)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C20H10FN5O4S2/c21-12-2-5-15-17(8-12)32-20(24-15)25(23-9-13-3-6-18(30-13)26(28)29)19(27)11-1-4-14-16(7-11)31-10-22-14/h1-10H/b23-9+
• InChIKey: JTNJPMZBAIZKQO-NUGSKGIGSA-N
• XLogP: 5.23
• TPSA: 114.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 44943789) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide is O=C(c1ccc2ncsc2c1)N(/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2s1.

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

The InChIKey is JTNJPMZBAIZKQO-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H10FN5O4S2/c21-12-2-5-15-17(8-12)32-20(24-15)25(23-9-13-3-6-18(30-13)26(28)29)19(27)11-1-4-14-16(7-11)31-10-22-14/h1-10H/b23-9+.

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44943789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).