4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline

C27H24F4N4OS — CID 6905852

About 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline (PubChem CID 6905852) has the molecular formula C27H24F4N4OS and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
• PubChem CID: 6905852
• Molecular Formula: C27H24F4N4OS
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C27H24F4N4OS/c1-3-34(4-2)21-10-5-18(6-11-21)16-32-35-25(19-7-12-22(13-8-19)36-26(30)31)17-37-27(35)33-24-14-9-20(28)15-23(24)29/h5-17,26H,3-4H2,1-2H3/b32-16+,33-27-
• InChIKey: MEWOCQMTIXPVSD-HPSYFRBYSA-N
• XLogP: 7.06
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?

The IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline (CID 6905852) is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?

The canonical SMILES for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc1.

What is the InChIKey of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?

The InChIKey is MEWOCQMTIXPVSD-HPSYFRBYSA-N. The full InChI is InChI=1S/C27H24F4N4OS/c1-3-34(4-2)21-10-5-18(6-11-21)16-32-35-25(19-7-12-22(13-8-19)36-26(30)31)17-37-27(35)33-24-14-9-20(28)15-23(24)29/h5-17,26H,3-4H2,1-2H3/b32-16+,33-27-.

What are the key properties of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline?

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline has a molecular weight of 528.58 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-N,N-diethylaniline is sourced from PubChem (CID 6905852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).