(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

C22H14Cl2FN3O4S — CID 126276937

About (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126276937) has the molecular formula C22H14Cl2FN3O4S and a molecular weight of 506.34 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126276937
• Molecular Formula: C22H14Cl2FN3O4S
• Molecular Weight: 506.34 g/mol
• Exact Mass: 505.01
• IUPAC Name: (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F
• InChI: InChI=1S/C22H14Cl2FN3O4S/c1-2-31-17-9-12(3-8-16(17)32-19-15(25)11-26-21(24)27-19)10-18-20(29)28(22(30)33-18)14-6-4-13(23)5-7-14/h3-11H,2H2,1H3/b18-10-
• InChIKey: ANEIENRMGJPGQY-ZDLGFXPLSA-N
• XLogP: 6.35
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126276937) is (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1nc(Cl)ncc1F.

What is the InChIKey of (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is ANEIENRMGJPGQY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H14Cl2FN3O4S/c1-2-31-17-9-12(3-8-16(17)32-19-15(25)11-26-21(24)27-19)10-18-20(29)28(22(30)33-18)14-6-4-13(23)5-7-14/h3-11H,2H2,1H3/b18-10-.

What are the key properties of (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 506.34 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126276937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).