(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

C27H19Cl2FN2O2S — CID 126138547

About (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126138547) has the molecular formula C27H19Cl2FN2O2S and a molecular weight of 525.43 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126138547
• Molecular Formula: C27H19Cl2FN2O2S
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.05
• IUPAC Name: (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3c(F)cccc3Cl)c12
• InChI: InChI=1S/C27H19Cl2FN2O2S/c1-2-16-5-3-6-20-17(14-31(25(16)20)15-21-22(29)7-4-8-23(21)30)13-24-26(33)32(27(34)35-24)19-11-9-18(28)10-12-19/h3-14H,2,15H2,1H3/b24-13-
• InChIKey: PCXBSWYZHBEUOT-CFRMEGHHSA-N
• XLogP: 7.94
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	7.94
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-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126138547) is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3c(F)cccc3Cl)c12.

What is the InChIKey of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is PCXBSWYZHBEUOT-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H19Cl2FN2O2S/c1-2-16-5-3-6-20-17(14-31(25(16)20)15-21-22(29)7-4-8-23(21)30)13-24-26(33)32(27(34)35-24)19-11-9-18(28)10-12-19/h3-14H,2,15H2,1H3/b24-13-.

What are the key properties of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 525.43 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).