(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C19H15ClFNO2S — CID 126136416

About (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126136416) has the molecular formula C19H15ClFNO2S and a molecular weight of 375.85 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136416
• Molecular Formula: C19H15ClFNO2S
• Molecular Weight: 375.85 g/mol
• Exact Mass: 375.05
• IUPAC Name: (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2c(F)cccc2Cl)C(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C19H15ClFNO2S/c20-15-9-4-10-16(21)14(15)12-17-18(23)22(19(24)25-17)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2/b17-12+
• InChIKey: KJZWUJBCRDGGLS-SFQUDFHCSA-N
• XLogP: 5.15
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.85
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126136416) is (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2c(F)cccc2Cl)C(=O)N1CCCc1ccccc1.

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

The InChIKey is KJZWUJBCRDGGLS-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H15ClFNO2S/c20-15-9-4-10-16(21)14(15)12-17-18(23)22(19(24)25-17)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2/b17-12+.

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

(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 375.85 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).