N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C23H24ClN3O2S — CID 23820475

About N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23820475) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23820475
• Molecular Formula: C23H24ClN3O2S
• Molecular Weight: 441.98 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: CC1CCCC(n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccc(Cl)cc2)C1C
• InChI: InChI=1S/C23H24ClN3O2S/c1-15-4-3-5-21(16(15)2)26-22(17-6-12-20(13-7-17)27(28)29)14-30-23(26)25-19-10-8-18(24)9-11-19/h6-16,21H,3-5H2,1-2H3/b25-23-
• InChIKey: PAOGEMSPQCCRMN-BZZOAKBMSA-N
• XLogP: 7.01
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.98
LogP ≤ 5	7.01
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 N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23820475) is N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CC1CCCC(n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccc(Cl)cc2)C1C.

What is the InChIKey of N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is PAOGEMSPQCCRMN-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-15-4-3-5-21(16(15)2)26-22(17-6-12-20(13-7-17)27(28)29)14-30-23(26)25-19-10-8-18(24)9-11-19/h6-16,21H,3-5H2,1-2H3/b25-23-.

What are the key properties of N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 441.98 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23820475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).