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

C28H24N6O4S — CID 162652405

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

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 162652405) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 162652405
• Molecular Formula: C28H24N6O4S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.16
• IUPAC Name: (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccncc3)C2=O)cc1
• InChI: InChI=1S/C28H24N6O4S/c1-20-30-18-26(34(36)37)32(20)15-16-38-24-9-7-21(8-10-24)17-25-27(35)33(19-22-11-13-29-14-12-22)28(39-25)31-23-5-3-2-4-6-23/h2-14,17-18H,15-16,19H2,1H3/b25-17-,31-28-
• InChIKey: KLCTUAJHOZWARG-VHJVTWIDSA-N
• XLogP: 5.38
• TPSA: 115.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one (CID 162652405) is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccncc3)C2=O)cc1.

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

The InChIKey is KLCTUAJHOZWARG-VHJVTWIDSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-20-30-18-26(34(36)37)32(20)15-16-38-24-9-7-21(8-10-24)17-25-27(35)33(19-22-11-13-29-14-12-22)28(39-25)31-23-5-3-2-4-6-23/h2-14,17-18H,15-16,19H2,1H3/b25-17-,31-28-.

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

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 540.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162652405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).