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

C29H38N2O6S2 — CID 5201421

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

N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 5201421) has the molecular formula C29H38N2O6S2 and a molecular weight of 574.77 g/mol. Its IUPAC name is N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 5201421
• Molecular Formula: C29H38N2O6S2
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: CCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC
• InChI: InChI=1S/C29H38N2O6S2/c1-4-5-6-7-8-12-20-37-25-17-16-23(21-26(25)36-3)22-27-28(32)31(18-13-19-35-2)29(38-27)30-39(33,34)24-14-10-9-11-15-24/h9-11,14-17,21-22H,4-8,12-13,18-20H2,1-3H3
• InChIKey: IVCUBPREZZFEMZ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	6.13
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-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 5201421) is N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCCCCCCCOc1ccc(C=C2SC(=NS(=O)(=O)c3ccccc3)N(CCCOC)C2=O)cc1OC.

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

The InChIKey is IVCUBPREZZFEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6S2/c1-4-5-6-7-8-12-20-37-25-17-16-23(21-26(25)36-3)22-27-28(32)31(18-13-19-35-2)29(38-27)30-39(33,34)24-14-10-9-11-15-24/h9-11,14-17,21-22H,4-8,12-13,18-20H2,1-3H3.

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

N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 574.77 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 5201421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).