(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C25H24ClFN2O4S — CID 126277827

About (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126277827) has the molecular formula C25H24ClFN2O4S and a molecular weight of 503.00 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126277827
• Molecular Formula: C25H24ClFN2O4S
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.11
• IUPAC Name: (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)CC1
• InChI: InChI=1S/C25H24ClFN2O4S/c1-16-8-10-28(11-9-16)23(30)14-29-24(31)22(34-25(29)32)13-17-4-2-5-18(12-17)33-15-19-20(26)6-3-7-21(19)27/h2-7,12-13,16H,8-11,14-15H2,1H3/b22-13+
• InChIKey: KYNMVQNIWRDQKO-LPYMAVHISA-N
• XLogP: 5.35
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.35
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)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126277827) is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCc4c(F)cccc4Cl)c3)C2=O)CC1.

What is the InChIKey of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is KYNMVQNIWRDQKO-LPYMAVHISA-N. The full InChI is InChI=1S/C25H24ClFN2O4S/c1-16-8-10-28(11-9-16)23(30)14-29-24(31)22(34-25(29)32)13-17-4-2-5-18(12-17)33-15-19-20(26)6-3-7-21(19)27/h2-7,12-13,16H,8-11,14-15H2,1H3/b22-13+.

What are the key properties of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.00 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126277827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).