5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C26H31F2N3O3S — CID 5157494

About 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 5157494) has the molecular formula C26H31F2N3O3S and a molecular weight of 503.62 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 5157494
• Molecular Formula: C26H31F2N3O3S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\SC(=Cc3ccc(OC(F)F)cc3)C(=O)N2CCN(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H31F2N3O3S/c1-17(2)30(18(3)4)14-15-31-24(32)23(16-19-6-10-22(11-7-19)34-25(27)28)35-26(31)29-20-8-12-21(33-5)13-9-20/h6-13,16-18,25H,14-15H2,1-5H3/b23-16?,29-26-
• InChIKey: IIUZKTGVMRYPSO-OIJJBCKLSA-N
• XLogP: 6.02
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	6.02
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-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 5157494) is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SC(=Cc3ccc(OC(F)F)cc3)C(=O)N2CCN(C(C)C)C(C)C)cc1.

What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is IIUZKTGVMRYPSO-OIJJBCKLSA-N. The full InChI is InChI=1S/C26H31F2N3O3S/c1-17(2)30(18(3)4)14-15-31-24(32)23(16-19-6-10-22(11-7-19)34-25(27)28)35-26(31)29-20-8-12-21(33-5)13-9-20/h6-13,16-18,25H,14-15H2,1-5H3/b23-16?,29-26-.

What are the key properties of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 503.62 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[di(propan-2-yl)amino]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5157494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).