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

C19H14ClF3N2O3S — CID 135486803

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

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486803) has the molecular formula C19H14ClF3N2O3S and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135486803
• Molecular Formula: C19H14ClF3N2O3S
• Molecular Weight: 442.85 g/mol
• Exact Mass: 442.04
• IUPAC Name: 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C=C2S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1OC
• InChI: InChI=1S/C19H14ClF3N2O3S/c1-27-14-6-3-10(7-15(14)28-2)8-16-17(26)25-18(29-16)24-13-9-11(19(21,22)23)4-5-12(13)20/h3-9H,1-2H3,(H,24,25,26)
• InChIKey: DOCQOKGYZRZLQS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.85
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135486803) is 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(C=C2S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)cc1OC.

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

The InChIKey is DOCQOKGYZRZLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3S/c1-27-14-6-3-10(7-15(14)28-2)8-16-17(26)25-18(29-16)24-13-9-11(19(21,22)23)4-5-12(13)20/h3-9H,1-2H3,(H,24,25,26).

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

2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 442.85 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]imino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).