(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C29H22BrNO3S — CID 21377154

About (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21377154) has the molecular formula C29H22BrNO3S and a molecular weight of 544.47 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21377154
• Molecular Formula: C29H22BrNO3S
• Molecular Weight: 544.47 g/mol
• Exact Mass: 543.05
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C29H22BrNO3S/c1-19-9-11-20(12-10-19)18-34-26-14-13-24(30)15-23(26)16-27-28(32)31(29(33)35-27)17-22-7-4-6-21-5-2-3-8-25(21)22/h2-16H,17-18H2,1H3/b27-16+
• InChIKey: SWTUPEUBNXQKOL-JVWAILMASA-N
• XLogP: 7.73
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21377154) is (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is SWTUPEUBNXQKOL-JVWAILMASA-N. The full InChI is InChI=1S/C29H22BrNO3S/c1-19-9-11-20(12-10-19)18-34-26-14-13-24(30)15-23(26)16-27-28(32)31(29(33)35-27)17-22-7-4-6-21-5-2-3-8-25(21)22/h2-16H,17-18H2,1H3/b27-16+.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 544.47 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).