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

C25H26ClF3N2O2S — CID 135527661

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

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135527661) has the molecular formula C25H26ClF3N2O2S and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135527661
• Molecular Formula: C25H26ClF3N2O2S
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCOc1ccc(C=C2S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc1
• InChI: InChI=1S/C25H26ClF3N2O2S/c1-2-3-4-5-6-7-14-33-19-11-8-17(9-12-19)15-22-23(32)31-24(34-22)30-21-13-10-18(26)16-20(21)25(27,28)29/h8-13,15-16H,2-7,14H2,1H3,(H,30,31,32)
• InChIKey: RXORPLKKXKWWEP-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135527661) is 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(C=C2S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc1.

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

The InChIKey is RXORPLKKXKWWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O2S/c1-2-3-4-5-6-7-14-33-19-11-8-17(9-12-19)15-22-23(32)31-24(34-22)30-21-13-10-18(26)16-20(21)25(27,28)29/h8-13,15-16H,2-7,14H2,1H3,(H,30,31,32).

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

2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 511.01 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135527661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).