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

C30H24FIN2O3S — CID 126257564

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126257564) has the molecular formula C30H24FIN2O3S and a molecular weight of 638.50 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126257564
• Molecular Formula: C30H24FIN2O3S
• Molecular Weight: 638.50 g/mol
• Exact Mass: 638.05
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(I)c(OCc3cccc4ccccc34)c(OC)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C30H24FIN2O3S/c1-3-34-29(35)27(38-30(34)33-23-13-11-22(31)12-14-23)17-19-15-25(32)28(26(16-19)36-2)37-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-17H,3,18H2,1-2H3/b27-17+,33-30-
• InChIKey: PVRGVZHSUXJMNF-CVKDESKCSA-N
• XLogP: 7.80
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126257564) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(I)c(OCc3cccc4ccccc34)c(OC)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is PVRGVZHSUXJMNF-CVKDESKCSA-N. The full InChI is InChI=1S/C30H24FIN2O3S/c1-3-34-29(35)27(38-30(34)33-23-13-11-22(31)12-14-23)17-19-15-25(32)28(26(16-19)36-2)37-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-17H,3,18H2,1-2H3/b27-17+,33-30-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 638.50 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).