(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H15Cl3FN3O4S — CID 126282597

About (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126282597) has the molecular formula C23H15Cl3FN3O4S and a molecular weight of 554.81 g/mol. Its IUPAC name is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126282597
• Molecular Formula: C23H15Cl3FN3O4S
• Molecular Weight: 554.81 g/mol
• Exact Mass: 552.98
• IUPAC Name: (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1Oc1nc(Cl)ncc1F
• InChI: InChI=1S/C23H15Cl3FN3O4S/c1-2-33-18-8-12(6-7-17(18)34-20-16(27)10-28-22(26)29-20)9-19-21(31)30(23(32)35-19)11-13-14(24)4-3-5-15(13)25/h3-10H,2,11H2,1H3/b19-9+
• InChIKey: RBPSNEBKFGNWAE-DJKKODMXSA-N
• XLogP: 7.00
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	7.00
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 (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126282597) is (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1Oc1nc(Cl)ncc1F.

What is the InChIKey of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is RBPSNEBKFGNWAE-DJKKODMXSA-N. The full InChI is InChI=1S/C23H15Cl3FN3O4S/c1-2-33-18-8-12(6-7-17(18)34-20-16(27)10-28-22(26)29-20)9-19-21(31)30(23(32)35-19)11-13-14(24)4-3-5-15(13)25/h3-10H,2,11H2,1H3/b19-9+.

What are the key properties of (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 554.81 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126282597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).