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

C30H30F2N4O4S4 — CID 4756418

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

6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide (PubChem CID 4756418) has the molecular formula C30H30F2N4O4S4 and a molecular weight of 676.86 g/mol. Its IUPAC name is 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide
• PubChem CID: 4756418
• Molecular Formula: C30H30F2N4O4S4
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.11
• IUPAC Name: 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3cccc(F)c3)C2=O)SC1=S)Nc1cccc(F)c1
• InChI: InChI=1S/C30H30F2N4O4S4/c31-19-9-7-11-21(17-19)33-23(37)13-3-1-5-15-35-27(39)25(43-29(35)41)26-28(40)36(30(42)44-26)16-6-2-4-14-24(38)34-22-12-8-10-20(32)18-22/h7-12,17-18H,1-6,13-16H2,(H,33,37)(H,34,38)
• InChIKey: VECLNFAYECBQJM-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide (CID 4756418) is 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide.

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

The canonical SMILES for 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3cccc(F)c3)C2=O)SC1=S)Nc1cccc(F)c1.

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

The InChIKey is VECLNFAYECBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4S4/c31-19-9-7-11-21(17-19)33-23(37)13-3-1-5-15-35-27(39)25(43-29(35)41)26-28(40)36(30(42)44-26)16-6-2-4-14-24(38)34-22-12-8-10-20(32)18-22/h7-12,17-18H,1-6,13-16H2,(H,33,37)(H,34,38).

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

6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide has a molecular weight of 676.86 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[6-(3-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)hexanamide is sourced from PubChem (CID 4756418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).