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

C31H25BrClIN2O3S — CID 126093246

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

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126093246) has the molecular formula C31H25BrClIN2O3S and a molecular weight of 747.88 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126093246
• Molecular Formula: C31H25BrClIN2O3S
• Molecular Weight: 747.88 g/mol
• Exact Mass: 745.95
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C31H25BrClIN2O3S/c1-3-36-30(37)28(40-31(36)35-23-11-12-24(32)25(33)17-23)16-20-14-26(34)29(27(15-20)38-4-2)39-18-19-9-10-21-7-5-6-8-22(21)13-19/h5-17H,3-4,18H2,1-2H3/b28-16+,35-31-
• InChIKey: RZMQIHCDJXLTKM-OJVRVBIOSA-N
• XLogP: 9.46
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.88
LogP ≤ 5	9.46
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)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126093246) is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(I)c1OCc1ccc2ccccc2c1.

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

The InChIKey is RZMQIHCDJXLTKM-OJVRVBIOSA-N. The full InChI is InChI=1S/C31H25BrClIN2O3S/c1-3-36-30(37)28(40-31(36)35-23-11-12-24(32)25(33)17-23)16-20-14-26(34)29(27(15-20)38-4-2)39-18-19-9-10-21-7-5-6-8-22(21)13-19/h5-17H,3-4,18H2,1-2H3/b28-16+,35-31-.

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

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 747.88 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).