(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C27H19BrClFN2O2S — CID 126129788

About (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126129788) has the molecular formula C27H19BrClFN2O2S and a molecular weight of 569.88 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126129788
• Molecular Formula: C27H19BrClFN2O2S
• Molecular Weight: 569.88 g/mol
• Exact Mass: 568.00
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C27H19BrClFN2O2S/c28-19-9-10-24-20(14-19)18(15-31(24)16-21-22(29)7-4-8-23(21)30)13-25-26(33)32(27(34)35-25)12-11-17-5-2-1-3-6-17/h1-10,13-15H,11-12,16H2/b25-13-
• InChIKey: GMVASWPIRBKIQQ-MXAYSNPKSA-N
• XLogP: 7.52
• 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	569.88
LogP ≤ 5	7.52
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)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126129788) is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C(=O)N1CCc1ccccc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is GMVASWPIRBKIQQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H19BrClFN2O2S/c28-19-9-10-24-20(14-19)18(15-31(24)16-21-22(29)7-4-8-23(21)30)13-25-26(33)32(27(34)35-25)12-11-17-5-2-1-3-6-17/h1-10,13-15H,11-12,16H2/b25-13-.

What are the key properties of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 569.88 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).