3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C26H23N3O4S — CID 4142112

About 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4142112) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4142112
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\SC(=Cc3cc([N+](=O)[O-])ccc3O)C(=O)N2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C26H23N3O4S/c1-3-17-5-9-20(10-6-17)27-26-28(21-11-7-18(4-2)8-12-21)25(31)24(34-26)16-19-15-22(29(32)33)13-14-23(19)30/h5-16,30H,3-4H2,1-2H3/b24-16?,27-26-
• InChIKey: XZJDJARLEJEXOZ-XQKRWPLFSA-N
• XLogP: 6.23
• TPSA: 96.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 4142112) is 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\SC(=Cc3cc([N+](=O)[O-])ccc3O)C(=O)N2c2ccc(CC)cc2)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XZJDJARLEJEXOZ-XQKRWPLFSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-3-17-5-9-20(10-6-17)27-26-28(21-11-7-18(4-2)8-12-21)25(31)24(34-26)16-19-15-22(29(32)33)13-14-23(19)30/h5-16,30H,3-4H2,1-2H3/b24-16?,27-26-.

What are the key properties of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 473.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4142112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).