6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide

C34H36N4O6S4 — CID 6201551

About 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide

6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide (PubChem CID 6201551) has the molecular formula C34H36N4O6S4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide
• PubChem CID: 6201551
• Molecular Formula: C34H36N4O6S4
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.15
• IUPAC Name: 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide
• SMILES: CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C(C)=O)cc4)C3=O)SC2=S)cc1
• InChI: InChI=1S/C34H36N4O6S4/c1-21(39)23-11-15-25(16-12-23)35-27(41)9-5-3-7-19-37-31(43)29(47-33(37)45)30-32(44)38(34(46)48-30)20-8-4-6-10-28(42)36-26-17-13-24(14-18-26)22(2)40/h11-18H,3-10,19-20H2,1-2H3,(H,35,41)(H,36,42)/b30-29+
• InChIKey: FVFDETJTLYBUTP-QVIHXGFCSA-N
• XLogP: 6.72
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide?

The IUPAC name of 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide (CID 6201551) is 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide.

What is the SMILES notation for 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide?

The canonical SMILES for 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide is CC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C(C)=O)cc4)C3=O)SC2=S)cc1.

What is the InChIKey of 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide?

The InChIKey is FVFDETJTLYBUTP-QVIHXGFCSA-N. The full InChI is InChI=1S/C34H36N4O6S4/c1-21(39)23-11-15-25(16-12-23)35-27(41)9-5-3-7-19-37-31(43)29(47-33(37)45)30-32(44)38(34(46)48-30)20-8-4-6-10-28(42)36-26-17-13-24(14-18-26)22(2)40/h11-18H,3-10,19-20H2,1-2H3,(H,35,41)(H,36,42)/b30-29+.

What are the key properties of 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide?

6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide has a molecular weight of 724.95 g/mol, XLogP of 6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[3-[6-(4-acetylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-acetylphenyl)hexanamide is sourced from PubChem (CID 6201551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).