(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H10Cl3NO3S — CID 126352001

About (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126352001) has the molecular formula C18H10Cl3NO3S and a molecular weight of 426.71 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126352001
• Molecular Formula: C18H10Cl3NO3S
• Molecular Weight: 426.71 g/mol
• Exact Mass: 424.94
• IUPAC Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C18H10Cl3NO3S/c19-12-6-4-10(5-7-12)14(23)9-22-17(24)15(26-18(22)25)8-11-2-1-3-13(20)16(11)21/h1-8H,9H2/b15-8+
• InChIKey: MIOFNRLGDZSGRJ-OVCLIPMQSA-N
• XLogP: 5.57
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126352001) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)c1ccc(Cl)cc1.

What is the InChIKey of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MIOFNRLGDZSGRJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H10Cl3NO3S/c19-12-6-4-10(5-7-12)14(23)9-22-17(24)15(26-18(22)25)8-11-2-1-3-13(20)16(11)21/h1-8H,9H2/b15-8+.

What are the key properties of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.71 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126352001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).