3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C23H22Cl2N4O2S — CID 23989799

About 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23989799) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23989799
• Molecular Formula: C23H22Cl2N4O2S
• Molecular Weight: 489.43 g/mol
• Exact Mass: 488.08
• IUPAC Name: 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=C1CCCCCCC1
• InChI: InChI=1S/C23H22Cl2N4O2S/c24-16-12-13-19(25)18(14-16)22-15-32-23(26-20-10-6-7-11-21(20)29(30)31)28(22)27-17-8-4-2-1-3-5-9-17/h6-7,10-15H,1-5,8-9H2/b26-23-
• InChIKey: MSQXKYWJVPXOIY-RWEWTDSWSA-N
• XLogP: 7.61
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	7.61
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-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23989799) is 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=C1CCCCCCC1.

What is the InChIKey of 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is MSQXKYWJVPXOIY-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2S/c24-16-12-13-19(25)18(14-16)22-15-32-23(26-20-10-6-7-11-21(20)29(30)31)28(22)27-17-8-4-2-1-3-5-9-17/h6-7,10-15H,1-5,8-9H2/b26-23-.

What are the key properties of 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 489.43 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclooctylideneamino)-4-(2,5-dichlorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23989799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).