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

C28H21BrClFN2O4S — CID 126155395

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126155395) has the molecular formula C28H21BrClFN2O4S and a molecular weight of 615.91 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126155395
• Molecular Formula: C28H21BrClFN2O4S
• Molecular Weight: 615.91 g/mol
• Exact Mass: 614.01
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1CCOc1ccc(F)cc1
• InChI: InChI=1S/C28H21BrClFN2O4S/c29-19-5-10-24-22(16-19)18(17-32(24)11-13-37-25-4-2-1-3-23(25)30)15-26-27(34)33(28(35)38-26)12-14-36-21-8-6-20(31)7-9-21/h1-10,15-17H,11-14H2/b26-15-
• InChIKey: XPLIRDMNBKAZKF-YSMPRRRNSA-N
• XLogP: 7.39
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	7.39
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-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126155395) is (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(CCOc3ccccc3Cl)c3ccc(Br)cc23)C(=O)N1CCOc1ccc(F)cc1.

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

The InChIKey is XPLIRDMNBKAZKF-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H21BrClFN2O4S/c29-19-5-10-24-22(16-19)18(17-32(24)11-13-37-25-4-2-1-3-23(25)30)15-26-27(34)33(28(35)38-26)12-14-36-21-8-6-20(31)7-9-21/h1-10,15-17H,11-14H2/b26-15-.

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

(5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 615.91 g/mol, XLogP of 7.39, 9 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-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).