(5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H25NO4S2 — CID 124522899

About (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124522899) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124522899
• Molecular Formula: C27H25NO4S2
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.12
• IUPAC Name: (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H25NO4S2/c1-4-31-22-12-10-21(11-13-22)28-26(29)25(34-27(28)33)16-20-9-14-23(24(15-20)30-3)32-17-19-7-5-18(2)6-8-19/h5-16H,4,17H2,1-3H3/b25-16+
• InChIKey: PZJHRYHBNSJRCM-PCLIKHOPSA-N
• XLogP: 6.39
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124522899) is (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)SC2=S)cc1.

What is the InChIKey of (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PZJHRYHBNSJRCM-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-4-31-22-12-10-21(11-13-22)28-26(29)25(34-27(28)33)16-20-9-14-23(24(15-20)30-3)32-17-19-7-5-18(2)6-8-19/h5-16H,4,17H2,1-3H3/b25-16+.

What are the key properties of (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-ethoxyphenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124522899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).