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

C28H36N2O5S2 — CID 3273636

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

N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3273636) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 3273636
• Molecular Formula: C28H36N2O5S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C28H36N2O5S2/c1-4-6-7-8-9-10-14-19-35-24-18-17-22(20-25(24)34-3)21-26-27(31)30(5-2)28(36-26)29-37(32,33)23-15-12-11-13-16-23/h11-13,15-18,20-21H,4-10,14,19H2,1-3H3
• InChIKey: HGLOXKNDPBKDMW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	6.51
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]benzenesulfonamide?

The IUPAC name of N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3273636) is N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccccc3)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]benzenesulfonamide?

The InChIKey is HGLOXKNDPBKDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c1-4-6-7-8-9-10-14-19-35-24-18-17-22(20-25(24)34-3)21-26-27(31)30(5-2)28(36-26)29-37(32,33)23-15-12-11-13-16-23/h11-13,15-18,20-21H,4-10,14,19H2,1-3H3.

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

N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 544.74 g/mol, XLogP of 6.51, 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]benzenesulfonamide is sourced from PubChem (CID 3273636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).