(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C33H27Cl3N2O3S — CID 126087553

About (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126087553) has the molecular formula C33H27Cl3N2O3S and a molecular weight of 638.02 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126087553
• Molecular Formula: C33H27Cl3N2O3S
• Molecular Weight: 638.02 g/mol
• Exact Mass: 636.08
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H27Cl3N2O3S/c1-2-40-29-16-24(15-28(36)31(29)41-21-25-13-14-26(34)18-27(25)35)17-30-32(39)38(20-23-11-7-4-8-12-23)33(42-30)37-19-22-9-5-3-6-10-22/h3-18H,2,19-21H2,1H3/b30-17+,37-33-
• InChIKey: GOZKCRPWWAQMKQ-HCPBQDIISA-N
• XLogP: 9.30
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.02
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 126087553) is (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GOZKCRPWWAQMKQ-HCPBQDIISA-N. The full InChI is InChI=1S/C33H27Cl3N2O3S/c1-2-40-29-16-24(15-28(36)31(29)41-21-25-13-14-26(34)18-27(25)35)17-30-32(39)38(20-23-11-7-4-8-12-23)33(42-30)37-19-22-9-5-3-6-10-22/h3-18H,2,19-21H2,1H3/b30-17+,37-33-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 638.02 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126087553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).