5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C25H21N3O6S — CID 1208876

About 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 1208876) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 1208876
• Molecular Formula: C25H21N3O6S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.12
• IUPAC Name: 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3cc([N+](=O)[O-])cc(OC)c3O)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C25H21N3O6S/c1-33-20-10-8-16(9-11-20)15-27-24(30)22(35-25(27)26-18-6-4-3-5-7-18)13-17-12-19(28(31)32)14-21(34-2)23(17)29/h3-14,29H,15H2,1-2H3/b22-13?,26-25-
• InChIKey: YVXLGFUXYYGPPA-PISSCQFASA-N
• XLogP: 5.12
• TPSA: 114.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 1208876) is 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3cc([N+](=O)[O-])cc(OC)c3O)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is YVXLGFUXYYGPPA-PISSCQFASA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-33-20-10-8-16(9-11-20)15-27-24(30)22(35-25(27)26-18-6-4-3-5-7-18)13-17-12-19(28(31)32)14-21(34-2)23(17)29/h3-14,29H,15H2,1-2H3/b22-13?,26-25-.

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

5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 491.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).