N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H26N2O4S2 — CID 19171689

About N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19171689) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19171689
• Molecular Formula: C24H26N2O4S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.13
• IUPAC Name: N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C24H26N2O4S2/c1-3-4-5-9-14-30-19-13-12-17(15-20(19)29-2)16-21-23(28)26(24(31)32-21)25-22(27)18-10-7-6-8-11-18/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,25,27)/b21-16-
• InChIKey: AAHSJSNTHBXUSK-PGMHBOJBSA-N
• XLogP: 5.20
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19171689) is N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC.

What is the InChIKey of N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is AAHSJSNTHBXUSK-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-3-4-5-9-14-30-19-13-12-17(15-20(19)29-2)16-21-23(28)26(24(31)32-21)25-22(27)18-10-7-6-8-11-18/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,25,27)/b21-16-.

What are the key properties of N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 470.62 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19171689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).