5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C25H25ClN2O4S — CID 4014666

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4014666) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4014666
• Molecular Formula: C25H25ClN2O4S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.12
• IUPAC Name: 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CCN(C(=O)CN2C(=O)SC(=Cc3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)CC1
• InChI: InChI=1S/C25H25ClN2O4S/c1-17-10-12-27(13-11-17)23(29)15-28-24(30)22(33-25(28)31)14-18-4-8-21(9-5-18)32-16-19-2-6-20(26)7-3-19/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: JKZFZEHPWIBIAU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.21
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 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 4014666) is 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC1CCN(C(=O)CN2C(=O)SC(=Cc3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)CC1.

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

The InChIKey is JKZFZEHPWIBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-17-10-12-27(13-11-17)23(29)15-28-24(30)22(33-25(28)31)14-18-4-8-21(9-5-18)32-16-19-2-6-20(26)7-3-19/h2-9,14,17H,10-13,15-16H2,1H3.

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

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 485.01 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4014666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).