(5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C29H25N5O4S — CID 162670849

About (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162670849) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 162670849
• Molecular Formula: C29H25N5O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.16
• IUPAC Name: (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C29H25N5O4S/c1-21-30-19-27(34(36)37)32(21)16-17-38-25-14-12-22(13-15-25)18-26-28(35)33(20-23-8-4-2-5-9-23)29(39-26)31-24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3/b26-18-,31-29-
• InChIKey: YYYLRGFHYMQMOJ-HPTASCEQSA-N
• XLogP: 5.98
• TPSA: 102.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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 (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 162670849) is (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1.

What is the InChIKey of (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is YYYLRGFHYMQMOJ-HPTASCEQSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-21-30-19-27(34(36)37)32(21)16-17-38-25-14-12-22(13-15-25)18-26-28(35)33(20-23-8-4-2-5-9-23)29(39-26)31-24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3/b26-18-,31-29-.

What are the key properties of (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 539.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162670849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).