(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C28H21Cl2FN2O2S — CID 126140241

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

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126140241) has the molecular formula C28H21Cl2FN2O2S and a molecular weight of 539.46 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140241
• Molecular Formula: C28H21Cl2FN2O2S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.07
• IUPAC Name: (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12
• InChI: InChI=1S/C28H21Cl2FN2O2S/c1-2-17-7-5-8-22-20(15-32(26(17)22)14-18-10-11-21(29)13-23(18)30)12-25-27(34)33(28(35)36-25)16-19-6-3-4-9-24(19)31/h3-13,15H,2,14,16H2,1H3/b25-12-
• InChIKey: NZNOCJLEMUWKBG-ROTLSHHCSA-N
• XLogP: 7.93
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	7.93
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-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126140241) is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(Cc3ccc(Cl)cc3Cl)c12.

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

The InChIKey is NZNOCJLEMUWKBG-ROTLSHHCSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O2S/c1-2-17-7-5-8-22-20(15-32(26(17)22)14-18-10-11-21(29)13-23(18)30)12-25-27(34)33(28(35)36-25)16-19-6-3-4-9-24(19)31/h3-13,15H,2,14,16H2,1H3/b25-12-.

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

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 539.46 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).