1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

C24H18F3N3O5S — CID 25016575

About 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 25016575) has the molecular formula C24H18F3N3O5S and a molecular weight of 517.49 g/mol. Its IUPAC name is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 25016575
• Molecular Formula: C24H18F3N3O5S
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.09
• IUPAC Name: 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
• SMILES: CCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C24H18F3N3O5S/c1-2-34-19-8-13(9-20-21(31)29-23(36-20)30-11-15(12-30)22(32)33)3-6-18(19)35-17-5-4-14(10-28)7-16(17)24(25,26)27/h3-9,15H,2,11-12H2,1H3,(H,32,33)/b20-9-
• InChIKey: FZKBWHATZXQBRD-UKWGHVSLSA-N
• XLogP: 4.75
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 25016575) is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is CCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?

The InChIKey is FZKBWHATZXQBRD-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H18F3N3O5S/c1-2-34-19-8-13(9-20-21(31)29-23(36-20)30-11-15(12-30)22(32)33)3-6-18(19)35-17-5-4-14(10-28)7-16(17)24(25,26)27/h3-9,15H,2,11-12H2,1H3,(H,32,33)/b20-9-.

What are the key properties of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?

1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 517.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 25016575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).