N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C26H28N2O2S2 — CID 6531695

About N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6531695) has the molecular formula C26H28N2O2S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 6531695
• Molecular Formula: C26H28N2O2S2
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CCN(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
• InChI: InChI=1S/C26H28N2O2S2/c1-3-27(19-22-13-8-5-9-14-22)24(29)15-10-16-28-25(30)23(32-26(28)31)18-20(2)17-21-11-6-4-7-12-21/h4-9,11-14,17-18H,3,10,15-16,19H2,1-2H3/b20-17+,23-18-
• InChIKey: ODEIYBMNHYOFQF-NSESQLPSSA-N
• XLogP: 5.66
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.66
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-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 6531695) is N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCN(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S.

What is the InChIKey of N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is ODEIYBMNHYOFQF-NSESQLPSSA-N. The full InChI is InChI=1S/C26H28N2O2S2/c1-3-27(19-22-13-8-5-9-14-22)24(29)15-10-16-28-25(30)23(32-26(28)31)18-20(2)17-21-11-6-4-7-12-21/h4-9,11-14,17-18H,3,10,15-16,19H2,1-2H3/b20-17+,23-18-.

What are the key properties of N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 464.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6531695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).