(5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C31H23Cl3N2O2S — CID 126083407

About (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126083407) has the molecular formula C31H23Cl3N2O2S and a molecular weight of 593.96 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126083407
• Molecular Formula: C31H23Cl3N2O2S
• Molecular Weight: 593.96 g/mol
• Exact Mass: 592.05
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C31H23Cl3N2O2S/c32-25-13-11-23(12-14-25)20-38-29-26(33)15-24(16-27(29)34)17-28-30(37)36(19-22-9-5-2-6-10-22)31(39-28)35-18-21-7-3-1-4-8-21/h1-17H,18-20H2/b28-17+,35-31-
• InChIKey: CTESFAQRBSRZTO-KSFHQUQHSA-N
• XLogP: 8.90
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.96
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126083407) is (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is CTESFAQRBSRZTO-KSFHQUQHSA-N. The full InChI is InChI=1S/C31H23Cl3N2O2S/c32-25-13-11-23(12-14-25)20-38-29-26(33)15-24(16-27(29)34)17-28-30(37)36(19-22-9-5-2-6-10-22)31(39-28)35-18-21-7-3-1-4-8-21/h1-17H,18-20H2/b28-17+,35-31-.

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

(5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 593.96 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126083407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).