(NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C26H32N2O5S2 — CID 6148566

About (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 6148566) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 6148566
• Molecular Formula: C26H32N2O5S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.18
• IUPAC Name: (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCCCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C26H32N2O5S2/c1-4-6-7-8-12-17-33-22-16-15-20(18-23(22)32-3)19-24-25(29)28(5-2)26(34-24)27-35(30,31)21-13-10-9-11-14-21/h9-11,13-16,18-19H,4-8,12,17H2,1-3H3/b24-19-,27-26+
• InChIKey: XGJVXPLJSFPAMB-WZDJMGEGSA-N
• XLogP: 5.73
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.73
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 (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 6148566) is (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCCCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC.

What is the InChIKey of (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is XGJVXPLJSFPAMB-WZDJMGEGSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-4-6-7-8-12-17-33-22-16-15-20(18-23(22)32-3)19-24-25(29)28(5-2)26(34-24)27-35(30,31)21-13-10-9-11-14-21/h9-11,13-16,18-19H,4-8,12,17H2,1-3H3/b24-19-,27-26+.

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

(NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 516.69 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 6148566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).