(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

C22H21BrN2O3S — CID 135641442

About (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135641442) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135641442
• Molecular Formula: C22H21BrN2O3S
• Molecular Weight: 473.39 g/mol
• Exact Mass: 472.05
• IUPAC Name: (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC
• InChI: InChI=1S/C22H21BrN2O3S/c1-5-6-28-20-17(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-16-8-13(2)7-14(3)9-16/h5,7-12H,1,6H2,2-4H3,(H,24,25,26)/b19-12+
• InChIKey: WXTKJCGBBDKMNJ-XDHOZWIPSA-N
• XLogP: 5.53
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.39
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135641442) is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC.

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

The InChIKey is WXTKJCGBBDKMNJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-5-6-28-20-17(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-16-8-13(2)7-14(3)9-16/h5,7-12H,1,6H2,2-4H3,(H,24,25,26)/b19-12+.

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

(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 473.39 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135641442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).