(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H19ClFNO3S — CID 124668450

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668450) has the molecular formula C28H19ClFNO3S and a molecular weight of 503.98 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668450
• Molecular Formula: C28H19ClFNO3S
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.08
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C28H19ClFNO3S/c29-24-12-5-13-25(30)23(24)16-31-27(32)26(35-28(31)33)15-18-6-3-10-21(14-18)34-17-20-9-4-8-19-7-1-2-11-22(19)20/h1-15H,16-17H2/b26-15+
• InChIKey: FYXWXRLDSHBGRL-CVKSISIWSA-N
• XLogP: 7.45
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	7.45
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-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124668450) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C(=O)N1Cc1c(F)cccc1Cl.

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

The InChIKey is FYXWXRLDSHBGRL-CVKSISIWSA-N. The full InChI is InChI=1S/C28H19ClFNO3S/c29-24-12-5-13-25(30)23(24)16-31-27(32)26(35-28(31)33)15-18-6-3-10-21(14-18)34-17-20-9-4-8-19-7-1-2-11-22(19)20/h1-15H,16-17H2/b26-15+.

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.98 g/mol, XLogP of 7.45, 6 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-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).