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

C25H19FN4O4S — CID 23856198

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

N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23856198) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 23856198
• Molecular Formula: C25H19FN4O4S
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: Cc1cccc(C)c1/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C25H19FN4O4S/c1-15-6-5-7-16(2)24(15)28-25-29(21(13-35-25)18-8-3-4-9-19(18)26)27-12-17-10-22-23(34-14-33-22)11-20(17)30(31)32/h3-13H,14H2,1-2H3/b27-12?,28-25-
• InChIKey: PJPKQELNROTAAM-AAWKOSRSSA-N
• XLogP: 5.72
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.72
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-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23856198) is N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is Cc1cccc(C)c1/N=c1\scc(-c2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

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

The InChIKey is PJPKQELNROTAAM-AAWKOSRSSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c1-15-6-5-7-16(2)24(15)28-25-29(21(13-35-25)18-8-3-4-9-19(18)26)27-12-17-10-22-23(34-14-33-22)11-20(17)30(31)32/h3-13H,14H2,1-2H3/b27-12?,28-25-.

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

N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 490.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23856198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).