(5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H18FIN2O2S — CID 137081058

About (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137081058) has the molecular formula C27H18FIN2O2S and a molecular weight of 580.42 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137081058
• Molecular Formula: C27H18FIN2O2S
• Molecular Weight: 580.42 g/mol
• Exact Mass: 580.01
• IUPAC Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
• InChI: InChI=1S/C27H18FIN2O2S/c28-20-9-11-21(12-10-20)30-27-31-26(32)25(34-27)15-17-8-13-24(23(29)14-17)33-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-15H,16H2,(H,30,31,32)/b25-15+
• InChIKey: DGELOHZYOFKFRQ-MFKUBSTISA-N
• XLogP: 7.05
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137081058) is (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc3ccccc23)c(I)c1.

What is the InChIKey of (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is DGELOHZYOFKFRQ-MFKUBSTISA-N. The full InChI is InChI=1S/C27H18FIN2O2S/c28-20-9-11-21(12-10-20)30-27-31-26(32)25(34-27)15-17-8-13-24(23(29)14-17)33-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-15H,16H2,(H,30,31,32)/b25-15+.

What are the key properties of (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 580.42 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137081058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).