(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C24H20N2O3S — CID 1238642

About (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 1238642) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 1238642
• Molecular Formula: C24H20N2O3S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.12
• IUPAC Name: (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1O
• InChI: InChI=1S/C24H20N2O3S/c1-29-21-14-18(12-13-20(21)27)15-22-23(28)26(16-17-8-4-2-5-9-17)24(30-22)25-19-10-6-3-7-11-19/h2-15,27H,16H2,1H3/b22-15-,25-24-
• InChIKey: QOCQLWJHTLTABP-YWROOUKNSA-N
• XLogP: 5.20
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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 (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 1238642) is (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1O.

What is the InChIKey of (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is QOCQLWJHTLTABP-YWROOUKNSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-29-21-14-18(12-13-20(21)27)15-22-23(28)26(16-17-8-4-2-5-9-17)24(30-22)25-19-10-6-3-7-11-19/h2-15,27H,16H2,1H3/b22-15-,25-24-.

What are the key properties of (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 416.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1238642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).