2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H14ClF3N2O2S — CID 135486837

About 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486837) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135486837
• Molecular Formula: C20H14ClF3N2O2S
• Molecular Weight: 438.86 g/mol
• Exact Mass: 438.04
• IUPAC Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccccc1C=C1S/C(=N\c2cc(C(F)(F)F)ccc2Cl)NC1=O
• InChI: InChI=1S/C20H14ClF3N2O2S/c1-2-9-28-16-6-4-3-5-12(16)10-17-18(27)26-19(29-17)25-15-11-13(20(22,23)24)7-8-14(15)21/h2-8,10-11H,1,9H2,(H,25,26,27)
• InChIKey: UXRLSGHYTGJOTO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135486837) is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccccc1C=C1S/C(=N\c2cc(C(F)(F)F)ccc2Cl)NC1=O.

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

The InChIKey is UXRLSGHYTGJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c1-2-9-28-16-6-4-3-5-12(16)10-17-18(27)26-19(29-17)25-15-11-13(20(22,23)24)7-8-14(15)21/h2-8,10-11H,1,9H2,(H,25,26,27).

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

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.86 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).