(5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

C25H19Br2NO5S — CID 126062438

About (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126062438) has the molecular formula C25H19Br2NO5S and a molecular weight of 605.30 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126062438
• Molecular Formula: C25H19Br2NO5S
• Molecular Weight: 605.30 g/mol
• Exact Mass: 602.94
• IUPAC Name: (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H19Br2NO5S/c1-31-20-6-4-3-5-19(20)28-24(29)23(34-25(28)30)12-16-11-21(32-2)22(13-18(16)27)33-14-15-7-9-17(26)10-8-15/h3-13H,14H2,1-2H3/b23-12-
• InChIKey: FZUBNROVSWCDEL-FMCGGJTJSA-N
• XLogP: 7.05
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.30
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 126062438) is (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1OCc1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is FZUBNROVSWCDEL-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H19Br2NO5S/c1-31-20-6-4-3-5-19(20)28-24(29)23(34-25(28)30)12-16-11-21(32-2)22(13-18(16)27)33-14-15-7-9-17(26)10-8-15/h3-13H,14H2,1-2H3/b23-12-.

What are the key properties of (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 605.30 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).