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

C22H22ClN3S — CID 23820892

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

4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23820892) has the molecular formula C22H22ClN3S and a molecular weight of 395.96 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
• PubChem CID: 23820892
• Molecular Formula: C22H22ClN3S
• Molecular Weight: 395.96 g/mol
• Exact Mass: 395.12
• IUPAC Name: 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
• SMILES: Clc1cccc(-c2cs/c(=N\c3cccnc3)n2CCC2=CCCCC2)c1
• InChI: InChI=1S/C22H22ClN3S/c23-19-9-4-8-18(14-19)21-16-27-22(25-20-10-5-12-24-15-20)26(21)13-11-17-6-2-1-3-7-17/h4-6,8-10,12,14-16H,1-3,7,11,13H2/b25-22-
• InChIKey: XOSLHYJXECCGNB-LVWGJNHUSA-N
• XLogP: 6.39
• TPSA: 30.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.96
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23820892) is 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is Clc1cccc(-c2cs/c(=N\c3cccnc3)n2CCC2=CCCCC2)c1.

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

The InChIKey is XOSLHYJXECCGNB-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22ClN3S/c23-19-9-4-8-18(14-19)21-16-27-22(25-20-10-5-12-24-15-20)26(21)13-11-17-6-2-1-3-7-17/h4-6,8-10,12,14-16H,1-3,7,11,13H2/b25-22-.

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

4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 395.96 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23820892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).