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

C30H28Cl2F2N4O4S4 — CID 4756423

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

6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide (PubChem CID 4756423) has the molecular formula C30H28Cl2F2N4O4S4 and a molecular weight of 745.75 g/mol. Its IUPAC name is 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide
• PubChem CID: 4756423
• Molecular Formula: C30H28Cl2F2N4O4S4
• Molecular Weight: 745.75 g/mol
• Exact Mass: 744.03
• IUPAC Name: 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)SC1=S)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H28Cl2F2N4O4S4/c31-19-15-17(9-11-21(19)33)35-23(39)7-3-1-5-13-37-27(41)25(45-29(37)43)26-28(42)38(30(44)46-26)14-6-2-4-8-24(40)36-18-10-12-22(34)20(32)16-18/h9-12,15-16H,1-8,13-14H2,(H,35,39)(H,36,40)
• InChIKey: RGTDIZVPTPXQQV-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.75
LogP ≤ 5	7.90
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-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide?

The IUPAC name of 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide (CID 4756423) is 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide.

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

The canonical SMILES for 6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)Nc3ccc(F)c(Cl)c3)C2=O)SC1=S)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is RGTDIZVPTPXQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N4O4S4/c31-19-15-17(9-11-21(19)33)35-23(39)7-3-1-5-13-37-27(41)25(45-29(37)43)26-28(42)38(30(44)46-26)14-6-2-4-8-24(40)36-18-10-12-22(34)20(32)16-18/h9-12,15-16H,1-8,13-14H2,(H,35,39)(H,36,40).

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

6-[5-[3-[6-(3-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide has a molecular weight of 745.75 g/mol, XLogP of 7.90, 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-chloro-4-fluoroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)hexanamide is sourced from PubChem (CID 4756423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).