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

C25H21ClFNO3S — CID 73462838

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

5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 73462838) has the molecular formula C25H21ClFNO3S and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 73462838
• Molecular Formula: C25H21ClFNO3S
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.09
• IUPAC Name: 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCOc1ccc2ccccc2c1C=C1SC(=O)N(Cc2ccc(Cl)cc2F)C1=O
• InChI: InChI=1S/C25H21ClFNO3S/c1-2-3-12-31-22-11-9-16-6-4-5-7-19(16)20(22)14-23-24(29)28(25(30)32-23)15-17-8-10-18(26)13-21(17)27/h4-11,13-14H,2-3,12,15H2,1H3
• InChIKey: VRTAQRCIAPTXAG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	7.05
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': 'Aliphatic_long_chain', '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 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 73462838) is 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCCCOc1ccc2ccccc2c1C=C1SC(=O)N(Cc2ccc(Cl)cc2F)C1=O.

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

The InChIKey is VRTAQRCIAPTXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO3S/c1-2-3-12-31-22-11-9-16-6-4-5-7-19(16)20(22)14-23-24(29)28(25(30)32-23)15-17-8-10-18(26)13-21(17)27/h4-11,13-14H,2-3,12,15H2,1H3.

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

5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 469.97 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73462838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).