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

C24H19ClFNO3S — CID 2719986

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

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2719986) has the molecular formula C24H19ClFNO3S and a molecular weight of 455.94 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2719986
• Molecular Formula: C24H19ClFNO3S
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.08
• IUPAC Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2c(F)cccc2Cl)C1=O
• InChI: InChI=1S/C24H19ClFNO3S/c1-2-12-30-21-11-10-15-6-3-4-7-16(15)17(21)13-22-23(28)27(24(29)31-22)14-18-19(25)8-5-9-20(18)26/h3-11,13H,2,12,14H2,1H3/b22-13-
• InChIKey: IJXLYOFEXFRDKB-XKZIYDEJSA-N
• XLogP: 6.66
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	6.66
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 (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2719986) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2c(F)cccc2Cl)C1=O.

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

The InChIKey is IJXLYOFEXFRDKB-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19ClFNO3S/c1-2-12-30-21-11-10-15-6-3-4-7-16(15)17(21)13-22-23(28)27(24(29)31-22)14-18-19(25)8-5-9-20(18)26/h3-11,13H,2,12,14H2,1H3/b22-13-.

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

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.94 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).