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

C23H14FN5O6S — CID 23995823

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

4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23995823) has the molecular formula C23H14FN5O6S and a molecular weight of 507.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23995823
• Molecular Formula: C23H14FN5O6S
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.06
• IUPAC Name: 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(F)cc3)cs/c1=N\c1ccccc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C23H14FN5O6S/c24-16-7-5-14(6-8-16)20-12-36-23(26-17-3-1-2-4-18(17)28(30)31)27(20)25-11-15-9-21-22(35-13-34-21)10-19(15)29(32)33/h1-12H,13H2/b25-11?,26-23-
• InChIKey: HVUQGQOVNMLEBW-BFUNBBSWSA-N
• XLogP: 5.02
• TPSA: 134.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23995823) is 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1cc2c(cc1C=Nn1c(-c3ccc(F)cc3)cs/c1=N\c1ccccc1[N+](=O)[O-])OCO2.

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

The InChIKey is HVUQGQOVNMLEBW-BFUNBBSWSA-N. The full InChI is InChI=1S/C23H14FN5O6S/c24-16-7-5-14(6-8-16)20-12-36-23(26-17-3-1-2-4-18(17)28(30)31)27(20)25-11-15-9-21-22(35-13-34-21)10-19(15)29(32)33/h1-12H,13H2/b25-11?,26-23-.

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

4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 507.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23995823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).