(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

C23H24N2O3S — CID 9486958

About (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 9486958) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 9486958
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3ccccc3C)N(CC)C2=O)cc(OC)c1O
• InChI: InChI=1S/C23H24N2O3S/c1-5-9-17-12-16(13-19(28-4)21(17)26)14-20-22(27)25(6-2)23(29-20)24-18-11-8-7-10-15(18)3/h5,7-8,10-14,26H,1,6,9H2,2-4H3/b20-14+,24-23-
• InChIKey: OPPMFVRADNNNFM-ZSICUCBDSA-N
• XLogP: 5.06
• TPSA: 62.13 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	408.52
LogP ≤ 5	5.06
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)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 9486958) is (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccccc3C)N(CC)C2=O)cc(OC)c1O.

What is the InChIKey of (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is OPPMFVRADNNNFM-ZSICUCBDSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-5-9-17-12-16(13-19(28-4)21(17)26)14-20-22(27)25(6-2)23(29-20)24-18-11-8-7-10-15(18)3/h5,7-8,10-14,26H,1,6,9H2,2-4H3/b20-14+,24-23-.

What are the key properties of (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 408.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).