N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C26H32N2O6S2 — CID 98157210

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

N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 98157210) has the molecular formula C26H32N2O6S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 98157210
• Molecular Formula: C26H32N2O6S2
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC
• InChI: InChI=1S/C26H32N2O6S2/c1-4-5-9-17-34-22-14-13-20(18-23(22)33-3)19-24-25(29)28(15-10-16-32-2)26(35-24)27-36(30,31)21-11-7-6-8-12-21/h6-8,11-14,18-19H,4-5,9-10,15-17H2,1-3H3/b24-19-,27-26?
• InChIKey: KVNRGOLIIXUEDW-VDJURDQESA-N
• XLogP: 4.96
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.96
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 N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 98157210) is N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC.

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

The InChIKey is KVNRGOLIIXUEDW-VDJURDQESA-N. The full InChI is InChI=1S/C26H32N2O6S2/c1-4-5-9-17-34-22-14-13-20(18-23(22)33-3)19-24-25(29)28(15-10-16-32-2)26(35-24)27-36(30,31)21-11-7-6-8-12-21/h6-8,11-14,18-19H,4-5,9-10,15-17H2,1-3H3/b24-19-,27-26?.

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

N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 532.68 g/mol, XLogP of 4.96, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 98157210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).