4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C20H17F2N3O3S — CID 135613889

IUPAC4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11+
InChIKeyWQPALSYRUOEORL-XZXQKEKISA-N
MW417.44 g/mol
LogP4.20
Rot. Bonds7

About 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135613889) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135613889
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11+
InChIKeyWQPALSYRUOEORL-XZXQKEKISA-N
XLogP4.20
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2,4-dimethoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 9608901
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906077
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
3-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 3612726
5-ethoxy-2-[(E)-[4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135614221
4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135691065
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]-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2365554
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2366484

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135613889) is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is WQPALSYRUOEORL-XZXQKEKISA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11+.
What are the key properties of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 417.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135613889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).