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

C34H32N2O5S — CID 137070832

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

(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070832) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137070832
• Molecular Formula: C34H32N2O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.20
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C34H32N2O5S/c1-4-39-31-18-25(20-32-33(37)36-34(42-32)35-27-14-10-23(2)11-15-27)12-16-29(31)41-22-26-13-17-28(30(19-26)38-3)40-21-24-8-6-5-7-9-24/h5-20H,4,21-22H2,1-3H3,(H,35,36,37)/b32-20+
• InChIKey: CBYIBPIABCAYOU-UZWMFBFFSA-N
• XLogP: 7.45
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137070832) is (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(OCc2ccccc2)c(OC)c1.

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

The InChIKey is CBYIBPIABCAYOU-UZWMFBFFSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-4-39-31-18-25(20-32-33(37)36-34(42-32)35-27-14-10-23(2)11-15-27)12-16-29(31)41-22-26-13-17-28(30(19-26)38-3)40-21-24-8-6-5-7-9-24/h5-20H,4,21-22H2,1-3H3,(H,35,36,37)/b32-20+.

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

(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 580.71 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).