N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C28H35FN2O5S2 — CID 4266936

About N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 4266936) has the molecular formula C28H35FN2O5S2 and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
• PubChem CID: 4266936
• Molecular Formula: C28H35FN2O5S2
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
• SMILES: CCCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C28H35FN2O5S2/c1-4-6-7-8-9-10-11-18-36-24-17-12-21(19-25(24)35-3)20-26-27(32)31(5-2)28(37-26)30-38(33,34)23-15-13-22(29)14-16-23/h12-17,19-20H,4-11,18H2,1-3H3
• InChIKey: WAULDOYVUURJHU-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 4266936) is N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is CCCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC.

What is the InChIKey of N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?

The InChIKey is WAULDOYVUURJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O5S2/c1-4-6-7-8-9-10-11-18-36-24-17-12-21(19-25(24)35-3)20-26-27(32)31(5-2)28(37-26)30-38(33,34)23-15-13-22(29)14-16-23/h12-17,19-20H,4-11,18H2,1-3H3.

What are the key properties of N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?

N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 562.73 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4266936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).