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

C27H23N5O4S2 — CID 162676038

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

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 162676038) has the molecular formula C27H23N5O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(thiophen-2-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-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 162676038
• Molecular Formula: C27H23N5O4S2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.12
• IUPAC Name: (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccs3)C2=O)cc1
• InChI: InChI=1S/C27H23N5O4S2/c1-19-28-17-25(32(34)35)30(19)13-14-36-22-11-9-20(10-12-22)16-24-26(33)31(18-23-8-5-15-37-23)27(38-24)29-21-6-3-2-4-7-21/h2-12,15-17H,13-14,18H2,1H3/b24-16-,29-27-
• InChIKey: NIXVDHSOOKPORA-HVSIYQNKSA-N
• XLogP: 6.04
• TPSA: 102.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	6.04
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-(thiophen-2-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-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one (CID 162676038) is (5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(thiophen-2-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-(thiophen-2-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-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccs3)C2=O)cc1.

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

The InChIKey is NIXVDHSOOKPORA-HVSIYQNKSA-N. The full InChI is InChI=1S/C27H23N5O4S2/c1-19-28-17-25(32(34)35)30(19)13-14-36-22-11-9-20(10-12-22)16-24-26(33)31(18-23-8-5-15-37-23)27(38-24)29-21-6-3-2-4-7-21/h2-12,15-17H,13-14,18H2,1H3/b24-16-,29-27-.

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

(5Z)-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 545.65 g/mol, XLogP of 6.04, 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-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162676038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).