(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C34H25BrN2O3S — CID 126085957

About (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126085957) has the molecular formula C34H25BrN2O3S and a molecular weight of 621.56 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126085957
• Molecular Formula: C34H25BrN2O3S
• Molecular Weight: 621.56 g/mol
• Exact Mass: 620.08
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C34H25BrN2O3S/c1-39-30-20-23(19-29(35)32(30)40-22-25-13-10-12-24-11-8-9-18-28(24)25)21-31-33(38)37(27-16-6-3-7-17-27)34(41-31)36-26-14-4-2-5-15-26/h2-21H,22H2,1H3/b31-21+,36-34-
• InChIKey: LCIHEZKVWQFVJU-LKHYGZQNSA-N
• XLogP: 9.00
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.56
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126085957) is (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is LCIHEZKVWQFVJU-LKHYGZQNSA-N. The full InChI is InChI=1S/C34H25BrN2O3S/c1-39-30-20-23(19-29(35)32(30)40-22-25-13-10-12-24-11-8-9-18-28(24)25)21-31-33(38)37(27-16-6-3-7-17-27)34(41-31)36-26-14-4-2-5-15-26/h2-21H,22H2,1H3/b31-21+,36-34-.

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

(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 621.56 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).