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

C22H18ClFN2O3S — CID 126219100

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

(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126219100) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126219100
• Molecular Formula: C22H18ClFN2O3S
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.07
• IUPAC Name: (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C22H18ClFN2O3S/c1-29-9-8-26-21(27)20(30-22(26)28)10-15-13-25(19-5-3-2-4-17(15)19)12-14-6-7-16(24)11-18(14)23/h2-7,10-11,13H,8-9,12H2,1H3/b20-10-
• InChIKey: RPBRDBBJWSKQGA-JMIUGGIZSA-N
• XLogP: 5.16
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126219100) is (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)C1=O.

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

The InChIKey is RPBRDBBJWSKQGA-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c1-29-9-8-26-21(27)20(30-22(26)28)10-15-13-25(19-5-3-2-4-17(15)19)12-14-6-7-16(24)11-18(14)23/h2-7,10-11,13H,8-9,12H2,1H3/b20-10-.

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

(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 444.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).