(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C28H21BrN2O4S — CID 126155187

About (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126155187) has the molecular formula C28H21BrN2O4S and a molecular weight of 561.46 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126155187
• Molecular Formula: C28H21BrN2O4S
• Molecular Weight: 561.46 g/mol
• Exact Mass: 560.04
• IUPAC Name: (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O)c1ccccc1
• InChI: InChI=1S/C28H21BrN2O4S/c29-21-11-12-24-23(16-21)20(17-30(24)13-14-35-22-9-5-2-6-10-22)15-26-27(33)31(28(34)36-26)18-25(32)19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b26-15-
• InChIKey: UGHIFYSEYMFSAY-YSMPRRRNSA-N
• XLogP: 6.40
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	6.40
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-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126155187) is (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C1=O)c1ccccc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The InChIKey is UGHIFYSEYMFSAY-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H21BrN2O4S/c29-21-11-12-24-23(16-21)20(17-30(24)13-14-35-22-9-5-2-6-10-22)15-26-27(33)31(28(34)36-26)18-25(32)19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b26-15-.

What are the key properties of (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 561.46 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).