3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C22H22N4O2S — CID 23767388

About 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23767388) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23767388
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: C=C(C)C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)c1ccc(C)cc1
• InChI: InChI=1S/C22H22N4O2S/c1-15(2)13-23-22-25(24-17(4)18-7-5-16(3)6-8-18)21(14-29-22)19-9-11-20(12-10-19)26(27)28/h5-12,14H,1,13H2,2-4H3/b23-22-,24-17?
• InChIKey: TZVKFMKPFNNZFE-AMQXAWOUSA-N
• XLogP: 5.18
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23767388) is 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=C(C)c1ccc(C)cc1.

What is the InChIKey of 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is TZVKFMKPFNNZFE-AMQXAWOUSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(2)13-23-22-25(24-17(4)18-7-5-16(3)6-8-18)21(14-29-22)19-9-11-20(12-10-19)26(27)28/h5-12,14H,1,13H2,2-4H3/b23-22-,24-17?.

What are the key properties of 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 406.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23767388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).