(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H19ClFNO4S — CID 1498946

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498946) has the molecular formula C21H19ClFNO4S and a molecular weight of 435.90 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1498946
• Molecular Formula: C21H19ClFNO4S
• Molecular Weight: 435.90 g/mol
• Exact Mass: 435.07
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(OCC)c1
• InChI: InChI=1S/C21H19ClFNO4S/c1-3-27-14-9-8-13(18(11-14)28-4-2)10-19-20(25)24(21(26)29-19)12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3/b19-10+
• InChIKey: RBZOSXJXJXOCLC-VXLYETTFSA-N
• XLogP: 5.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.90
LogP ≤ 5	5.51
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 (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498946) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c(OCC)c1.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RBZOSXJXJXOCLC-VXLYETTFSA-N. The full InChI is InChI=1S/C21H19ClFNO4S/c1-3-27-14-9-8-13(18(11-14)28-4-2)10-19-20(25)24(21(26)29-19)12-15-16(22)6-5-7-17(15)23/h5-11H,3-4,12H2,1-2H3/b19-10+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.90 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).