4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

C20H19F2N3O3S — CID 2361955

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-27-11-10-23-20-25(24-12-14-2-6-16(26)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(21)22/h2-9,12-13,19,26H,10-11H2,1H3/b23-20-,24-12?
InChIKeyDKKDUOKRHCDXTN-WITCFBTGSA-N
MW419.45 g/mol
LogP3.95
Rot. Bonds8

About 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 2361955) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID2361955
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C20H19F2N3O3S/c1-27-11-10-23-20-25(24-12-14-2-6-16(26)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(21)22/h2-9,12-13,19,26H,10-11H2,1H3/b23-20-,24-12?
InChIKeyDKKDUOKRHCDXTN-WITCFBTGSA-N
XLogP3.95
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(E)-(2-bromophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-methyl-1,3-thiazol-2-imine
CID 6903475
4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691158
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-ylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6903264
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906077
(E)-3-[(E)-(2-chlorophenyl)methylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906163
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
(E)-4-(4-methoxyphenyl)-3-methyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 145993121
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 3597484
3-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 3612726
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2339689

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 2361955) is 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is DKKDUOKRHCDXTN-WITCFBTGSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-27-11-10-23-20-25(24-12-14-2-6-16(26)7-3-14)18(13-29-20)15-4-8-17(9-5-15)28-19(21)22/h2-9,12-13,19,26H,10-11H2,1H3/b23-20-,24-12?.
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 419.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 2361955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).