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

C23H24BrNO5S — CID 126247895

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

(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126247895) has the molecular formula C23H24BrNO5S and a molecular weight of 506.42 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126247895
• Molecular Formula: C23H24BrNO5S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.06
• IUPAC Name: (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O
• InChI: InChI=1S/C23H24BrNO5S/c1-15-5-7-16(8-6-15)14-30-20-13-18(24)17(11-19(20)29-3)12-21-22(26)25(23(27)31-21)9-4-10-28-2/h5-8,11-13H,4,9-10,14H2,1-3H3/b21-12+
• InChIKey: TXZHLIQRUBVUOK-CIAFOILYSA-N
• XLogP: 5.42
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126247895) is (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C1=O.

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

The InChIKey is TXZHLIQRUBVUOK-CIAFOILYSA-N. The full InChI is InChI=1S/C23H24BrNO5S/c1-15-5-7-16(8-6-15)14-30-20-13-18(24)17(11-19(20)29-3)12-21-22(26)25(23(27)31-21)9-4-10-28-2/h5-8,11-13H,4,9-10,14H2,1-3H3/b21-12+.

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

(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 506.42 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126247895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).