(5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C28H28N2O4S — CID 126240109

About (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126240109) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126240109
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H28N2O4S/c1-5-30-27(31)26(35-28(30)29-22-10-12-23(32-3)13-11-22)17-20-9-14-24(25(16-20)33-4)34-18-21-8-6-7-19(2)15-21/h6-17H,5,18H2,1-4H3/b26-17+,29-28-
• InChIKey: UQEPNVFTQPVFSY-GIEPNVOJSA-N
• XLogP: 6.22
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126240109) is (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is UQEPNVFTQPVFSY-GIEPNVOJSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-5-30-27(31)26(35-28(30)29-22-10-12-23(32-3)13-11-22)17-20-9-14-24(25(16-20)33-4)34-18-21-8-6-7-19(2)15-21/h6-17H,5,18H2,1-4H3/b26-17+,29-28-.

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

(5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 488.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).