4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C23H22ClN3O2S — CID 23850910

About 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23850910) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23850910
• Molecular Formula: C23H22ClN3O2S
• Molecular Weight: 439.97 g/mol
• Exact Mass: 439.11
• IUPAC Name: 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cccc(Cl)c2)n1CCC1=CCCCC1
• InChI: InChI=1S/C23H22ClN3O2S/c24-19-10-6-9-18(15-19)22-16-30-23(25-20-11-4-5-12-21(20)27(28)29)26(22)14-13-17-7-2-1-3-8-17/h4-7,9-12,15-16H,1-3,8,13-14H2/b25-23-
• InChIKey: GQRQACMGDNJLSV-BZZOAKBMSA-N
• XLogP: 6.90
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.97
LogP ≤ 5	6.90
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': '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 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23850910) is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cccc(Cl)c2)n1CCC1=CCCCC1.

What is the InChIKey of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is GQRQACMGDNJLSV-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-19-10-6-9-18(15-19)22-16-30-23(25-20-11-4-5-12-21(20)27(28)29)26(22)14-13-17-7-2-1-3-8-17/h4-7,9-12,15-16H,1-3,8,13-14H2/b25-23-.

What are the key properties of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 439.97 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).