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

C29H24FN5O4S — CID 162669282

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

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162669282) has the molecular formula C29H24FN5O4S and a molecular weight of 557.61 g/mol. Its IUPAC name is (5Z)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 162669282
• Molecular Formula: C29H24FN5O4S
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.15
• IUPAC Name: (5Z)-3-[(4-fluorophenyl)methyl]-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(Cc3ccc(F)cc3)C2=O)cc1
• InChI: InChI=1S/C29H24FN5O4S/c1-20-31-18-27(35(37)38)33(20)15-16-39-25-13-9-21(10-14-25)17-26-28(36)34(19-22-7-11-23(30)12-8-22)29(40-26)32-24-5-3-2-4-6-24/h2-14,17-18H,15-16,19H2,1H3/b26-17-,32-29-
• InChIKey: UJSZOYJJEIFISL-YJOBWLRUSA-N
• XLogP: 6.12
• TPSA: 102.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	6.12
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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 162669282) is (5Z)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc3ccc(F)cc3)C2=O)cc1.

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

The InChIKey is UJSZOYJJEIFISL-YJOBWLRUSA-N. The full InChI is InChI=1S/C29H24FN5O4S/c1-20-31-18-27(35(37)38)33(20)15-16-39-25-13-9-21(10-14-25)17-26-28(36)34(19-22-7-11-23(30)12-8-22)29(40-26)32-24-5-3-2-4-6-24/h2-14,17-18H,15-16,19H2,1H3/b26-17-,32-29-.

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

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 557.61 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162669282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).