4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

C26H31N3O2S — CID 23821694

About 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (PubChem CID 23821694) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23821694
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
• SMILES: CCCC(C)n1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H31N3O2S/c1-3-9-19(2)28-25(22-16-14-21(15-17-22)20-10-5-4-6-11-20)18-32-26(28)27-23-12-7-8-13-24(23)29(30)31/h7-8,12-20H,3-6,9-11H2,1-2H3/b27-26-
• InChIKey: PWULAEXJQLJNNB-RQZHXJHFSA-N
• XLogP: 7.77
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (CID 23821694) is 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is CCCC(C)n1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The InChIKey is PWULAEXJQLJNNB-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-3-9-19(2)28-25(22-16-14-21(15-17-22)20-10-5-4-6-11-20)18-32-26(28)27-23-12-7-8-13-24(23)29(30)31/h7-8,12-20H,3-6,9-11H2,1-2H3/b27-26-.

What are the key properties of 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine has a molecular weight of 449.62 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexylphenyl)-N-(2-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23821694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).