2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone

C23H26Cl2N2O2S — CID 4831841

About 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone (PubChem CID 4831841) has the molecular formula C23H26Cl2N2O2S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone
• PubChem CID: 4831841
• Molecular Formula: C23H26Cl2N2O2S
• Molecular Weight: 465.45 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone
• SMILES: CCC1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C
• InChI: InChI=1S/C23H26Cl2N2O2S/c1-5-18-13-30-23(26-17-8-6-16(24)7-9-17)27(18)22(28)12-29-21-10-15(4)20(25)11-19(21)14(2)3/h6-11,14,18H,5,12-13H2,1-4H3/b26-23-
• InChIKey: YKMFRKATXABNMK-RWEWTDSWSA-N
• XLogP: 6.85
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?

The IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone (CID 4831841) is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?

The canonical SMILES for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone is CCC1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)COc1cc(C)c(Cl)cc1C(C)C.

What is the InChIKey of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?

The InChIKey is YKMFRKATXABNMK-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-5-18-13-30-23(26-17-8-6-16(24)7-9-17)27(18)22(28)12-29-21-10-15(4)20(25)11-19(21)14(2)3/h6-11,14,18H,5,12-13H2,1-4H3/b26-23-.

What are the key properties of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone?

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 465.45 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[2-(4-chlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 4831841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).