(5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25BrN2O5S — CID 126356130

About (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126356130) has the molecular formula C25H25BrN2O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126356130
• Molecular Formula: C25H25BrN2O5S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.07
• IUPAC Name: (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C25H25BrN2O5S/c1-2-32-21-13-17(8-9-20(21)33-16-23(29)27-10-3-4-11-27)14-22-24(30)28(25(31)34-22)15-18-6-5-7-19(26)12-18/h5-9,12-14H,2-4,10-11,15-16H2,1H3/b22-14-
• InChIKey: SRCKYOCEETWKFC-HMAPJEAMSA-N
• XLogP: 5.09
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.09
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)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126356130) is (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)N1CCCC1.

What is the InChIKey of (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SRCKYOCEETWKFC-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25BrN2O5S/c1-2-32-21-13-17(8-9-20(21)33-16-23(29)27-10-3-4-11-27)14-22-24(30)28(25(31)34-22)15-18-6-5-7-19(26)12-18/h5-9,12-14H,2-4,10-11,15-16H2,1H3/b22-14-.

What are the key properties of (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(3-bromophenyl)methyl]-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126356130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).