(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H22BrFN2O2S — CID 126143217

About (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126143217) has the molecular formula C28H22BrFN2O2S and a molecular weight of 549.47 g/mol. Its IUPAC name is (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126143217
• Molecular Formula: C28H22BrFN2O2S
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.06
• IUPAC Name: (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(Cc3ccc(F)cc3)c12
• InChI: InChI=1S/C28H22BrFN2O2S/c1-2-20-4-3-5-24-21(17-31(26(20)24)15-18-8-12-23(30)13-9-18)14-25-27(33)32(28(34)35-25)16-19-6-10-22(29)11-7-19/h3-14,17H,2,15-16H2,1H3/b25-14-
• InChIKey: ZBMUQNLGGPYHEK-QFEZKATASA-N
• XLogP: 7.39
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126143217) is (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(Cc3ccc(F)cc3)c12.

What is the InChIKey of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZBMUQNLGGPYHEK-QFEZKATASA-N. The full InChI is InChI=1S/C28H22BrFN2O2S/c1-2-20-4-3-5-24-21(17-31(26(20)24)15-18-8-12-23(30)13-9-18)14-25-27(33)32(28(34)35-25)16-19-6-10-22(29)11-7-19/h3-14,17H,2,15-16H2,1H3/b25-14-.

What are the key properties of (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 549.47 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).