2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C29H23F2N3O2S — CID 135415835

About 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135415835) has the molecular formula C29H23F2N3O2S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135415835
• Molecular Formula: C29H23F2N3O2S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C29H23F2N3O2S/c1-18-15-21(16-27-28(35)33-29(37-27)32-23-9-7-22(30)8-10-23)19(2)34(18)24-11-13-25(14-12-24)36-17-20-5-3-4-6-26(20)31/h3-16H,17H2,1-2H3,(H,32,33,35)
• InChIKey: XNFSMZLKIZLBQC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 135415835) is 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C=C2S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is XNFSMZLKIZLBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O2S/c1-18-15-21(16-27-28(35)33-29(37-27)32-23-9-7-22(30)8-10-23)19(2)34(18)24-11-13-25(14-12-24)36-17-20-5-3-4-6-26(20)31/h3-16H,17H2,1-2H3,(H,32,33,35).

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

2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 515.59 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)imino-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135415835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).