5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

C27H24ClFN2O4S — CID 73372397

About 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one

5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 73372397) has the molecular formula C27H24ClFN2O4S and a molecular weight of 527.02 g/mol. Its IUPAC name is 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 73372397
• Molecular Formula: C27H24ClFN2O4S
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.11
• IUPAC Name: 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C27H24ClFN2O4S/c1-4-34-23-14-17(13-21(28)25(23)35-16-18-7-5-6-8-22(18)29)15-24-26(32)31(2)27(36-24)30-19-9-11-20(33-3)12-10-19/h5-15H,4,16H2,1-3H3/b24-15?,30-27+
• InChIKey: OJFRMSXZLNELQZ-SDFANVNJSA-N
• XLogP: 6.70
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 73372397) is 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1OCc1ccccc1F.

What is the InChIKey of 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is OJFRMSXZLNELQZ-SDFANVNJSA-N. The full InChI is InChI=1S/C27H24ClFN2O4S/c1-4-34-23-14-17(13-21(28)25(23)35-16-18-7-5-6-8-22(18)29)15-24-26(32)31(2)27(36-24)30-19-9-11-20(33-3)12-10-19/h5-15H,4,16H2,1-3H3/b24-15?,30-27+.

What are the key properties of 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one?

5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 527.02 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 73372397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).