5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C30H22ClFN2O3S — CID 3961772

About 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3961772) has the molecular formula C30H22ClFN2O3S and a molecular weight of 545.04 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3961772
• Molecular Formula: C30H22ClFN2O3S
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.10
• IUPAC Name: 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C30H22ClFN2O3S/c1-36-27-17-20(15-16-26(27)37-19-23-24(31)13-8-14-25(23)32)18-28-29(35)34(22-11-6-3-7-12-22)30(38-28)33-21-9-4-2-5-10-21/h2-18H,19H2,1H3/b28-18?,33-30-
• InChIKey: GNNYEFUQMXXBMU-HUEYBXHHSA-N
• XLogP: 7.88
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
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 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3961772) is 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl.

What is the InChIKey of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is GNNYEFUQMXXBMU-HUEYBXHHSA-N. The full InChI is InChI=1S/C30H22ClFN2O3S/c1-36-27-17-20(15-16-26(27)37-19-23-24(31)13-8-14-25(23)32)18-28-29(35)34(22-11-6-3-7-12-22)30(38-28)33-21-9-4-2-5-10-21/h2-18H,19H2,1H3/b28-18?,33-30-.

What are the key properties of 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 545.04 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3961772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).