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

C35H33ClN2O5S — CID 137070907

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

(5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070907) has the molecular formula C35H33ClN2O5S and a molecular weight of 629.18 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137070907
• Molecular Formula: C35H33ClN2O5S
• Molecular Weight: 629.18 g/mol
• Exact Mass: 628.18
• IUPAC Name: (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)cc2OCC)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H33ClN2O5S/c1-4-40-30-18-25(13-16-29(30)42-21-24-9-7-6-8-10-24)22-43-33-28(36)17-26(19-31(33)41-5-2)20-32-34(39)38-35(44-32)37-27-14-11-23(3)12-15-27/h6-20H,4-5,21-22H2,1-3H3,(H,37,38,39)/b32-20+
• InChIKey: KUJLFDQTERNJMB-UZWMFBFFSA-N
• XLogP: 8.50
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.18
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137070907) is (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)cc2OCC)ccc1OCc1ccccc1.

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

The InChIKey is KUJLFDQTERNJMB-UZWMFBFFSA-N. The full InChI is InChI=1S/C35H33ClN2O5S/c1-4-40-30-18-25(13-16-29(30)42-21-24-9-7-6-8-10-24)22-43-33-28(36)17-26(19-31(33)41-5-2)20-32-34(39)38-35(44-32)37-27-14-11-23(3)12-15-27/h6-20H,4-5,21-22H2,1-3H3,(H,37,38,39)/b32-20+.

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

(5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 629.18 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-ethoxy-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).