N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

C21H13FN4O4S2 — CID 23791904

About N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23791904) has the molecular formula C21H13FN4O4S2 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23791904
• Molecular Formula: C21H13FN4O4S2
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.04
• IUPAC Name: N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3cccs3)cs/c1=N\c1ccc(F)cc1)OCO2
• InChI: InChI=1S/C21H13FN4O4S2/c22-14-3-5-15(6-4-14)24-21-25(17(11-32-21)20-2-1-7-31-20)23-10-13-8-18-19(30-12-29-18)9-16(13)26(27)28/h1-11H,12H2/b23-10?,24-21-
• InChIKey: LWYQAIFCWIGTRR-PGTVHXLXSA-N
• XLogP: 5.17
• TPSA: 91.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	5.17
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-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23791904) is N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3cccs3)cs/c1=N\c1ccc(F)cc1)OCO2.

What is the InChIKey of N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The InChIKey is LWYQAIFCWIGTRR-PGTVHXLXSA-N. The full InChI is InChI=1S/C21H13FN4O4S2/c22-14-3-5-15(6-4-14)24-21-25(17(11-32-21)20-2-1-7-31-20)23-10-13-8-18-19(30-12-29-18)9-16(13)26(27)28/h1-11H,12H2/b23-10?,24-21-.

What are the key properties of N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 468.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23791904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).