4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol

C20H19F2N3O4S — CID 2393656

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H19F2N3O4S/c1-23-20-25(24-10-12-8-16(27-2)18(26)17(9-12)28-3)15(11-30-20)13-4-6-14(7-5-13)29-19(21)22/h4-11,19,26H,1-3H3/b23-20-,24-10?
InChIKeyOHZFANZBYOARPS-AUSURFIWSA-N
MW435.45 g/mol
LogP3.95
Rot. Bonds7

About 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol

4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol (PubChem CID 2393656) has the molecular formula C20H19F2N3O4S and a molecular weight of 435.45 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
PubChem CID2393656
Molecular FormulaC20H19F2N3O4S
Molecular Weight435.45 g/mol
Exact Mass435.11
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H19F2N3O4S/c1-23-20-25(24-10-12-8-16(27-2)18(26)17(9-12)28-3)15(11-30-20)13-4-6-14(7-5-13)29-19(21)22/h4-11,19,26H,1-3H3/b23-20-,24-10?
InChIKeyOHZFANZBYOARPS-AUSURFIWSA-N
XLogP3.95
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
4-[(E)-[4-(4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691158
(E)-N-cyclohexyl-4-methyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 71761266
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
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
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2361955
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2366484
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2390235
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
CID 2390689
4-[[4-[4-(Difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393664

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol (CID 2393656) is 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
The InChIKey is OHZFANZBYOARPS-AUSURFIWSA-N. The full InChI is InChI=1S/C20H19F2N3O4S/c1-23-20-25(24-10-12-8-16(27-2)18(26)17(9-12)28-3)15(11-30-20)13-4-6-14(7-5-13)29-19(21)22/h4-11,19,26H,1-3H3/b23-20-,24-10?.
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol?
4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol has a molecular weight of 435.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 2393656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).