(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H29NO3S2 — CID 6181696

About (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6181696) has the molecular formula C25H29NO3S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6181696
• Molecular Formula: C25H29NO3S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.16
• IUPAC Name: (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C25H29NO3S2/c1-3-4-5-6-7-8-16-29-21-14-12-19(13-15-21)17-23-24(27)26(25(30)31-23)20-10-9-11-22(18-20)28-2/h9-15,17-18H,3-8,16H2,1-2H3/b23-17-
• InChIKey: VPPRLFJYPCLHLD-QJOMJCCJSA-N
• XLogP: 6.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6181696) is (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(OC)c3)C2=O)cc1.

What is the InChIKey of (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VPPRLFJYPCLHLD-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H29NO3S2/c1-3-4-5-6-7-8-16-29-21-14-12-19(13-15-21)17-23-24(27)26(25(30)31-23)20-10-9-11-22(18-20)28-2/h9-15,17-18H,3-8,16H2,1-2H3/b23-17-.

What are the key properties of (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.65 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6181696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).