(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C25H23BrN2O3S — CID 126076104

About (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126076104) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126076104
• Molecular Formula: C25H23BrN2O3S
• Molecular Weight: 511.44 g/mol
• Exact Mass: 510.06
• IUPAC Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C1=O
• InChI: InChI=1S/C25H23BrN2O3S/c1-4-27-24(29)23(32-25(27)30)14-19-13-16(2)28(17(19)3)21-9-11-22(12-10-21)31-15-18-5-7-20(26)8-6-18/h5-14H,4,15H2,1-3H3/b23-14+
• InChIKey: VVYIVQOOJTWZLI-OEAKJJBVSA-N
• XLogP: 6.49
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.44
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126076104) is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C1=O.

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

The InChIKey is VVYIVQOOJTWZLI-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-4-27-24(29)23(32-25(27)30)14-19-13-16(2)28(17(19)3)21-9-11-22(12-10-21)31-15-18-5-7-20(26)8-6-18/h5-14H,4,15H2,1-3H3/b23-14+.

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

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 511.44 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126076104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).