(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C20H16Br3NO4S — CID 126141766

About (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126141766) has the molecular formula C20H16Br3NO4S and a molecular weight of 606.13 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126141766
• Molecular Formula: C20H16Br3NO4S
• Molecular Weight: 606.13 g/mol
• Exact Mass: 602.84
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H16Br3NO4S/c1-27-7-6-24-19(25)17(29-20(24)26)10-13-8-15(22)18(16(23)9-13)28-11-12-2-4-14(21)5-3-12/h2-5,8-10H,6-7,11H2,1H3/b17-10+
• InChIKey: RIIWQARKIVSYFO-LICLKQGHSA-N
• XLogP: 6.24
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126141766) is (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)C1=O.

What is the InChIKey of (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is RIIWQARKIVSYFO-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16Br3NO4S/c1-27-7-6-24-19(25)17(29-20(24)26)10-13-8-15(22)18(16(23)9-13)28-11-12-2-4-14(21)5-3-12/h2-5,8-10H,6-7,11H2,1H3/b17-10+.

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

(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 606.13 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).