N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide

C25H19ClN2O2S2 — CID 2894068

About N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide

N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 2894068) has the molecular formula C25H19ClN2O2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
• PubChem CID: 2894068
• Molecular Formula: C25H19ClN2O2S2
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.06
• IUPAC Name: N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: O=C1C(=Cc2ccccc2Cl)SC(=S)N1CC(=O)N(Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H19ClN2O2S2/c26-21-14-8-7-11-19(21)15-22-24(30)28(25(31)32-22)17-23(29)27(20-12-5-2-6-13-20)16-18-9-3-1-4-10-18/h1-15H,16-17H2
• InChIKey: LCESUONCSOFAKQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The IUPAC name of N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 2894068) is N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide.

What is the SMILES notation for N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The canonical SMILES for N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide is O=C1C(=Cc2ccccc2Cl)SC(=S)N1CC(=O)N(Cc1ccccc1)c1ccccc1.

What is the InChIKey of N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The InChIKey is LCESUONCSOFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S2/c26-21-14-8-7-11-19(21)15-22-24(30)28(25(31)32-22)17-23(29)27(20-12-5-2-6-13-20)16-18-9-3-1-4-10-18/h1-15H,16-17H2.

What are the key properties of N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 479.03 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 2894068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).