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

C22H15ClFNO3S — CID 124667885

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667885) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667885
• Molecular Formula: C22H15ClFNO3S
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.04
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O
• InChI: InChI=1S/C22H15ClFNO3S/c1-28-19-10-9-13-5-2-3-6-14(13)15(19)11-20-21(26)25(22(27)29-20)12-16-17(23)7-4-8-18(16)24/h2-11H,12H2,1H3/b20-11+
• InChIKey: DYVWNUUCAQRDQP-RGVLZGJSSA-N
• XLogP: 5.88
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667885) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2c(F)cccc2Cl)C1=O.

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

The InChIKey is DYVWNUUCAQRDQP-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c1-28-19-10-9-13-5-2-3-6-14(13)15(19)11-20-21(26)25(22(27)29-20)12-16-17(23)7-4-8-18(16)24/h2-11H,12H2,1H3/b20-11+.

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.88 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).