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

C22H21F2N3O3S — CID 135614073

IUPAC4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H21F2N3O3S/c1-3-11-25-22-27(26-13-15-5-10-19(28)20(12-15)29-4-2)18(14-31-22)16-6-8-17(9-7-16)30-21(23)24/h3,5-10,12-14,21,28H,1,4,11H2,2H3/b25-22-,26-13+
InChIKeyNNFLJVBGXFBYFI-YJSNIEKLSA-N
MW445.49 g/mol
LogP4.89
Rot. Bonds9

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

4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol (PubChem CID 135614073) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
PubChem CID135614073
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H21F2N3O3S/c1-3-11-25-22-27(26-13-15-5-10-19(28)20(12-15)29-4-2)18(14-31-22)16-6-8-17(9-7-16)30-21(23)24/h3,5-10,12-14,21,28H,1,4,11H2,2H3/b25-22-,26-13+
InChIKeyNNFLJVBGXFBYFI-YJSNIEKLSA-N
XLogP4.89
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2436403
4-[4-(difluoromethoxy)phenyl]-3-[(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2457113
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2365148
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028

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]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol (CID 135614073) is 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)c(OCC)c1.
What is the InChIKey of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
The InChIKey is NNFLJVBGXFBYFI-YJSNIEKLSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-3-11-25-22-27(26-13-15-5-10-19(28)20(12-15)29-4-2)18(14-31-22)16-6-8-17(9-7-16)30-21(23)24/h3,5-10,12-14,21,28H,1,4,11H2,2H3/b25-22-,26-13+.
What are the key properties of 4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol?
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol has a molecular weight of 445.49 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 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]-2-ethoxyphenol is sourced from PubChem (CID 135614073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).