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

C25H28N2O4S2 — CID 19171843

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

N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide (PubChem CID 19171843) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
• PubChem CID: 19171843
• Molecular Formula: C25H28N2O4S2
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.15
• IUPAC Name: N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide
• SMILES: CCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C25H28N2O4S2/c1-4-5-6-9-14-31-20-13-12-18(15-21(20)30-3)16-22-24(29)27(25(32)33-22)26-23(28)19-11-8-7-10-17(19)2/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3,(H,26,28)/b22-16-
• InChIKey: APFJIMYMUVPSIU-JWGURIENSA-N
• XLogP: 5.51
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.51
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]-2-methylbenzamide?

The IUPAC name of N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide (CID 19171843) is N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide is CCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)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]-2-methylbenzamide?

The InChIKey is APFJIMYMUVPSIU-JWGURIENSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-4-5-6-9-14-31-20-13-12-18(15-21(20)30-3)16-22-24(29)27(25(32)33-22)26-23(28)19-11-8-7-10-17(19)2/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3,(H,26,28)/b22-16-.

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

N-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 5.51, 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]-2-methylbenzamide is sourced from PubChem (CID 19171843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).