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

C28H25ClN2O3S — CID 126086277

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

(5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126086277) has the molecular formula C28H25ClN2O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126086277
• Molecular Formula: C28H25ClN2O3S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.13
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Cl)cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C28H25ClN2O3S/c1-3-14-34-26-23(29)15-22(16-24(26)33-2)17-25-27(32)31(19-21-12-8-5-9-13-21)28(35-25)30-18-20-10-6-4-7-11-20/h3-13,15-17H,1,14,18-19H2,2H3/b25-17+,30-28-
• InChIKey: KCIUCPOLZHQRCO-MVTOYSBASA-N
• XLogP: 6.59
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126086277) is (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1c(Cl)cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC.

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

The InChIKey is KCIUCPOLZHQRCO-MVTOYSBASA-N. The full InChI is InChI=1S/C28H25ClN2O3S/c1-3-14-34-26-23(29)15-22(16-24(26)33-2)17-25-27(32)31(19-21-12-8-5-9-13-21)28(35-25)30-18-20-10-6-4-7-11-20/h3-13,15-17H,1,14,18-19H2,2H3/b25-17+,30-28-.

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

(5E)-3-benzyl-2-benzylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.04 g/mol, XLogP of 6.59, 9 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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).