(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C30H23BrClNO4S — CID 124663192

About (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124663192) has the molecular formula C30H23BrClNO4S and a molecular weight of 608.94 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663192
• Molecular Formula: C30H23BrClNO4S
• Molecular Weight: 608.94 g/mol
• Exact Mass: 607.02
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23BrClNO4S/c1-2-36-26-15-19(16-27-29(34)33(30(35)38-27)17-21-9-4-6-13-25(21)32)14-24(31)28(26)37-18-22-11-7-10-20-8-3-5-12-23(20)22/h3-16H,2,17-18H2,1H3/b27-16+
• InChIKey: UJRKROIBDULPQW-JVWAILMASA-N
• XLogP: 8.47
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.94
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124663192) is (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is UJRKROIBDULPQW-JVWAILMASA-N. The full InChI is InChI=1S/C30H23BrClNO4S/c1-2-36-26-15-19(16-27-29(34)33(30(35)38-27)17-21-9-4-6-13-25(21)32)14-24(31)28(26)37-18-22-11-7-10-20-8-3-5-12-23(20)22/h3-16H,2,17-18H2,1H3/b27-16+.

What are the key properties of (5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 608.94 g/mol, XLogP of 8.47, 8 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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).