3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C25H19FN4O2S — CID 23875356

About 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23875356) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23875356
• Molecular Formula: C25H19FN4O2S
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.12
• IUPAC Name: 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2F)n1N=C1CCCc2ccccc21
• InChI: InChI=1S/C25H19FN4O2S/c26-20-12-4-3-11-19(20)24-16-33-25(27-22-13-5-6-15-23(22)30(31)32)29(24)28-21-14-7-9-17-8-1-2-10-18(17)21/h1-6,8,10-13,15-16H,7,9,14H2/b27-25-,28-21?
• InChIKey: AVYHPNHDONGBKW-NRLRZIAOSA-N
• XLogP: 6.09
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23875356) is 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2F)n1N=C1CCCc2ccccc21.

What is the InChIKey of 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is AVYHPNHDONGBKW-NRLRZIAOSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c26-20-12-4-3-11-19(20)24-16-33-25(27-22-13-5-6-15-23(22)30(31)32)29(24)28-21-14-7-9-17-8-1-2-10-18(17)21/h1-6,8,10-13,15-16H,7,9,14H2/b27-25-,28-21?.

What are the key properties of 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 458.52 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-4-(2-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23875356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).