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

C28H36N2O6S2 — CID 6082988

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

(NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 6082988) has the molecular formula C28H36N2O6S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 6082988
• Molecular Formula: C28H36N2O6S2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.20
• IUPAC Name: (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCCCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)ccc1OC
• InChI: InChI=1S/C28H36N2O6S2/c1-4-5-6-7-11-19-36-25-20-22(15-16-24(25)35-3)21-26-27(31)30(17-12-18-34-2)28(37-26)29-38(32,33)23-13-9-8-10-14-23/h8-10,13-16,20-21H,4-7,11-12,17-19H2,1-3H3/b26-21-,29-28+
• InChIKey: KDCIJNMKLOQLFU-YHBOIVBKSA-N
• XLogP: 5.74
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 6082988) is (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCCCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CCCOC)C2=O)ccc1OC.

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

The InChIKey is KDCIJNMKLOQLFU-YHBOIVBKSA-N. The full InChI is InChI=1S/C28H36N2O6S2/c1-4-5-6-7-11-19-36-25-20-22(15-16-24(25)35-3)21-26-27(31)30(17-12-18-34-2)28(37-26)29-38(32,33)23-13-9-8-10-14-23/h8-10,13-16,20-21H,4-7,11-12,17-19H2,1-3H3/b26-21-,29-28+.

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

(NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 560.74 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(5Z)-5-[(3-heptoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 6082988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).