5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C25H27F2N3O4S — CID 5221140

About 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 5221140) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 5221140
• Molecular Formula: C25H27F2N3O4S
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.17
• IUPAC Name: 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)C(=Cc2ccc(OC(F)F)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C25H27F2N3O4S/c1-32-14-2-11-30-23(31)22(17-18-3-9-21(10-4-18)34-24(26)27)35-25(30)28-19-5-7-20(8-6-19)29-12-15-33-16-13-29/h3-10,17,24H,2,11-16H2,1H3/b22-17?,28-25-
• InChIKey: YZRAXSOCZZQLQS-AJVXLDSSSA-N
• XLogP: 4.77
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 5221140) is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=Cc2ccc(OC(F)F)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1.

What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is YZRAXSOCZZQLQS-AJVXLDSSSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-32-14-2-11-30-23(31)22(17-18-3-9-21(10-4-18)34-24(26)27)35-25(30)28-19-5-7-20(8-6-19)29-12-15-33-16-13-29/h3-10,17,24H,2,11-16H2,1H3/b22-17?,28-25-.

What are the key properties of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 503.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5221140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).