(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H17BrClFN2O4S — CID 124667721

About (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667721) has the molecular formula C24H17BrClFN2O4S and a molecular weight of 563.83 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667721
• Molecular Formula: C24H17BrClFN2O4S
• Molecular Weight: 563.83 g/mol
• Exact Mass: 561.98
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1OCc1ccccn1
• InChI: InChI=1S/C24H17BrClFN2O4S/c1-32-20-9-14(8-18(25)22(20)33-13-17-4-2-3-7-28-17)10-21-23(30)29(24(31)34-21)12-15-5-6-16(27)11-19(15)26/h2-11H,12-13H2,1H3/b21-10+
• InChIKey: YQQIYURLROAWSC-UFFVCSGVSA-N
• XLogP: 6.46
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	6.46
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 (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667721) is (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc(Br)c1OCc1ccccn1.

What is the InChIKey of (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YQQIYURLROAWSC-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H17BrClFN2O4S/c1-32-20-9-14(8-18(25)22(20)33-13-17-4-2-3-7-28-17)10-21-23(30)29(24(31)34-21)12-15-5-6-16(27)11-19(15)26/h2-11H,12-13H2,1H3/b21-10+.

What are the key properties of (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.83 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).