2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide

C27H30FN3O4S — CID 3913650

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 3913650) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 3913650
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1
• InChI: InChI=1S/C27H30FN3O4S/c1-34-21-12-13-23(35-2)22(16-21)30-25(32)17-24-26(33)31(15-14-18-6-4-3-5-7-18)27(36-24)29-20-10-8-19(28)9-11-20/h6,8-13,16,24H,3-5,7,14-15,17H2,1-2H3,(H,30,32)/b29-27-
• InChIKey: MVPKXYGNXZGEIT-OHYPFYFLSA-N
• XLogP: 5.69
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 3913650) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1.

What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is MVPKXYGNXZGEIT-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-34-21-12-13-23(35-2)22(16-21)30-25(32)17-24-26(33)31(15-14-18-6-4-3-5-7-18)27(36-24)29-20-10-8-19(28)9-11-20/h6,8-13,16,24H,3-5,7,14-15,17H2,1-2H3,(H,30,32)/b29-27-.

What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 511.62 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3913650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).