N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C21H15FN4O4S2 — CID 44942903

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 44942903) has the molecular formula C21H15FN4O4S2 and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
• PubChem CID: 44942903
• Molecular Formula: C21H15FN4O4S2
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.05
• IUPAC Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C21H15FN4O4S2/c1-2-30-15-6-3-13(4-7-15)12-23-25(20(27)17-9-10-19(31-17)26(28)29)21-24-16-8-5-14(22)11-18(16)32-21/h3-12H,2H2,1H3/b23-12+
• InChIKey: GAFSPYHFBOXKRZ-FSJBWODESA-N
• XLogP: 5.48
• TPSA: 97.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.48
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 N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 44942903) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

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

The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is CCOc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is GAFSPYHFBOXKRZ-FSJBWODESA-N. The full InChI is InChI=1S/C21H15FN4O4S2/c1-2-30-15-6-3-13(4-7-15)12-23-25(20(27)17-9-10-19(31-17)26(28)29)21-24-16-8-5-14(22)11-18(16)32-21/h3-12H,2H2,1H3/b23-12+.

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 44942903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).