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

C23H21BrN2O3S — CID 126141970

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

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126141970) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126141970
• Molecular Formula: C23H21BrN2O3S
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.05
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C23H21BrN2O3S/c1-3-26-22(27)21(30-23(26)28)12-16-14-25(19-9-8-17(24)13-18(16)19)10-11-29-20-7-5-4-6-15(20)2/h4-9,12-14H,3,10-11H2,1-2H3/b21-12-
• InChIKey: ZPCWPHQKIRVTQF-MTJSOVHGSA-N
• XLogP: 5.85
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.85
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-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126141970) is (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3C)c3ccc(Br)cc23)C1=O.

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

The InChIKey is ZPCWPHQKIRVTQF-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-3-26-22(27)21(30-23(26)28)12-16-14-25(19-9-8-17(24)13-18(16)19)10-11-29-20-7-5-4-6-15(20)2/h4-9,12-14H,3,10-11H2,1-2H3/b21-12-.

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

(5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 485.40 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126141970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).