N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide

C27H24ClN3O2S — CID 5042171

About N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide

N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide (PubChem CID 5042171) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide
• PubChem CID: 5042171
• Molecular Formula: C27H24ClN3O2S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide
• SMILES: O=C(C=C1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClN3O2S/c28-22-12-7-13-23(18-22)30-25(32)19-24-26(33)31(17-15-21-10-5-2-6-11-21)27(34-24)29-16-14-20-8-3-1-4-9-20/h1-13,18-19H,14-17H2,(H,30,32)/b24-19?,29-27-
• InChIKey: WJVRKYROXYQSER-KUAXBDNCSA-N
• XLogP: 5.58
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide (CID 5042171) is N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide is O=C(C=C1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide?

The InChIKey is WJVRKYROXYQSER-KUAXBDNCSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c28-22-12-7-13-23(18-22)30-25(32)19-24-26(33)31(17-15-21-10-5-2-6-11-21)27(34-24)29-16-14-20-8-3-1-4-9-20/h1-13,18-19H,14-17H2,(H,30,32)/b24-19?,29-27-.

What are the key properties of N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide?

N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide has a molecular weight of 490.03 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide is sourced from PubChem (CID 5042171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).