2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C26H21F3N2O3S — CID 3444100

About 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3444100) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3444100
• Molecular Formula: C26H21F3N2O3S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C26H21F3N2O3S/c1-3-14-31-24(32)23(35-25(31)30-19-8-10-20(11-9-19)33-4-2)16-21-12-13-22(34-21)17-6-5-7-18(15-17)26(27,28)29/h3,5-13,15-16H,1,4,14H2,2H3/b23-16?,30-25-
• InChIKey: VBGMFUOEZCFSTO-UFRSHKKASA-N
• XLogP: 7.15
• TPSA: 55.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 3444100) is 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C1=N\c1ccc(OCC)cc1.

What is the InChIKey of 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VBGMFUOEZCFSTO-UFRSHKKASA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-3-14-31-24(32)23(35-25(31)30-19-8-10-20(11-9-19)33-4-2)16-21-12-13-22(34-21)17-6-5-7-18(15-17)26(27,28)29/h3,5-13,15-16H,1,4,14H2,2H3/b23-16?,30-25-.

What are the key properties of 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 498.53 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)imino-3-prop-2-enyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3444100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).