N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide

C25H27ClN2O2S2 — CID 4759680

About N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide

N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide (PubChem CID 4759680) has the molecular formula C25H27ClN2O2S2 and a molecular weight of 487.09 g/mol. Its IUPAC name is N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide.

Molecular Properties

• Compound Name: N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
• PubChem CID: 4759680
• Molecular Formula: C25H27ClN2O2S2
• Molecular Weight: 487.09 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
• SMILES: CCN(Cc1ccccc1)C(=O)CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C25H27ClN2O2S2/c1-2-27(18-20-9-5-3-6-10-20)23(29)11-7-4-8-16-28-24(30)22(32-25(28)31)17-19-12-14-21(26)15-13-19/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3
• InChIKey: ABIGXFMTYIKBEY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.09
LogP ≤ 5	6.15
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': 'Aliphatic_long_chain', '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-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide?

The IUPAC name of N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide (CID 4759680) is N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide.

What is the SMILES notation for N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide?

The canonical SMILES for N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide is CCN(Cc1ccccc1)C(=O)CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide?

The InChIKey is ABIGXFMTYIKBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2S2/c1-2-27(18-20-9-5-3-6-10-20)23(29)11-7-4-8-16-28-24(30)22(32-25(28)31)17-19-12-14-21(26)15-13-19/h3,5-6,9-10,12-15,17H,2,4,7-8,11,16,18H2,1H3.

What are the key properties of N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide?

N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide has a molecular weight of 487.09 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide is sourced from PubChem (CID 4759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).