2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide

C20H25Cl2N3O2S — CID 1217857

About 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide

2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 1217857) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
• PubChem CID: 1217857
• Molecular Formula: C20H25Cl2N3O2S
• Molecular Weight: 442.41 g/mol
• Exact Mass: 441.10
• IUPAC Name: 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
• SMILES: CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1
• InChI: InChI=1S/C20H25Cl2N3O2S/c1-2-23-20-25(14-7-5-3-4-6-8-14)19(27)17(28-20)12-18(26)24-13-9-10-15(21)16(22)11-13/h9-11,14,17H,2-8,12H2,1H3,(H,24,26)/b23-20-/t17-/m0/s1
• InChIKey: HSUVZLRXKILBAM-DVCONVQISA-N
• XLogP: 5.36
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.41
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide (CID 1217857) is 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide is CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1.

What is the InChIKey of 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide?

The InChIKey is HSUVZLRXKILBAM-DVCONVQISA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-2-23-20-25(14-7-5-3-4-6-8-14)19(27)17(28-20)12-18(26)24-13-9-10-15(21)16(22)11-13/h9-11,14,17H,2-8,12H2,1H3,(H,24,26)/b23-20-/t17-/m0/s1.

What are the key properties of 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide?

2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 442.41 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-cycloheptyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 1217857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).