(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

C21H19Cl2NO4S — CID 126130966

About (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126130966) has the molecular formula C21H19Cl2NO4S and a molecular weight of 452.36 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130966
• Molecular Formula: C21H19Cl2NO4S
• Molecular Weight: 452.36 g/mol
• Exact Mass: 451.04
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O
• InChI: InChI=1S/C21H19Cl2NO4S/c1-13-4-3-5-14(8-13)12-28-19-16(22)9-15(10-17(19)23)11-18-20(25)24(6-7-27-2)21(26)29-18/h3-5,8-11H,6-7,12H2,1-2H3/b18-11+
• InChIKey: KATJJCFHLIGONV-WOJGMQOQSA-N
• XLogP: 5.56
• 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	452.36
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126130966) is (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O.

What is the InChIKey of (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is KATJJCFHLIGONV-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19Cl2NO4S/c1-13-4-3-5-14(8-13)12-28-19-16(22)9-15(10-17(19)23)11-18-20(25)24(6-7-27-2)21(26)29-18/h3-5,8-11H,6-7,12H2,1-2H3/b18-11+.

What are the key properties of (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 452.36 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).