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

C24H16BrClFNO4S — CID 126067785

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

(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126067785) has the molecular formula C24H16BrClFNO4S and a molecular weight of 548.82 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126067785
• Molecular Formula: C24H16BrClFNO4S
• Molecular Weight: 548.82 g/mol
• Exact Mass: 546.97
• IUPAC Name: (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H16BrClFNO4S/c1-31-20-10-15(17(25)12-21(20)32-13-14-6-8-16(27)9-7-14)11-22-23(29)28(24(30)33-22)19-5-3-2-4-18(19)26/h2-12H,13H2,1H3/b22-11-
• InChIKey: ZKBFWURMUPNUBE-JJFYIABZSA-N
• XLogP: 7.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.82
LogP ≤ 5	7.07
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 (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126067785) is (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1OCc1ccc(F)cc1.

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

The InChIKey is ZKBFWURMUPNUBE-JJFYIABZSA-N. The full InChI is InChI=1S/C24H16BrClFNO4S/c1-31-20-10-15(17(25)12-21(20)32-13-14-6-8-16(27)9-7-14)11-22-23(29)28(24(30)33-22)19-5-3-2-4-18(19)26/h2-12H,13H2,1H3/b22-11-.

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

(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 548.82 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126067785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).