(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H15Cl2NO3S — CID 2719957

About (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2719957) has the molecular formula C20H15Cl2NO3S and a molecular weight of 420.32 g/mol. Its IUPAC name is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2719957
• Molecular Formula: C20H15Cl2NO3S
• Molecular Weight: 420.32 g/mol
• Exact Mass: 419.01
• IUPAC Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1
• InChI: InChI=1S/C20H15Cl2NO3S/c1-2-10-26-14-8-6-13(7-9-14)11-18-19(24)23(20(25)27-18)12-15-16(21)4-3-5-17(15)22/h2-9,11H,1,10,12H2/b18-11+
• InChIKey: URNFQNBHXPVDBZ-WOJGMQOQSA-N
• XLogP: 5.79
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.32
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2719957) is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1.

What is the InChIKey of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is URNFQNBHXPVDBZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H15Cl2NO3S/c1-2-10-26-14-8-6-13(7-9-14)11-18-19(24)23(20(25)27-18)12-15-16(21)4-3-5-17(15)22/h2-9,11H,1,10,12H2/b18-11+.

What are the key properties of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.32 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2719957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).