4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol

C23H25N3O5S — CID 46698799

IUPAC4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCOc1ccc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\CC2CCCO2)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-29-17-7-5-15(22(11-17)30-2)12-25-26-20(19-8-6-16(27)10-21(19)28)14-32-23(26)24-13-18-4-3-9-31-18/h5-8,10-12,14,18,27-28H,3-4,9,13H2,1-2H3/b24-23-,25-12+
InChIKeyPIPOAOLTXXUXFC-ZVKOUPCOSA-N
MW455.54 g/mol
LogP3.61
Rot. Bonds7

About 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol

4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 46698799) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID46698799
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESCOc1ccc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\CC2CCCO2)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-29-17-7-5-15(22(11-17)30-2)12-25-26-20(19-8-6-16(27)10-21(19)28)14-32-23(26)24-13-18-4-3-9-31-18/h5-8,10-12,14,18,27-28H,3-4,9,13H2,1-2H3/b24-23-,25-12+
InChIKeyPIPOAOLTXXUXFC-ZVKOUPCOSA-N
XLogP3.61
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
(Z)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 6599706
N-(oxolan-2-ylmethyl)-3-[(4-phenylphenyl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 5021468
(Z)-N-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-pyridin-2-ylmethylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7974519
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
4-[2-cyclopropylimino-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698925
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
(Z)-4-(2-fluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974672
(Z)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazol-2-imine
CID 7974603
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3480787
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol (CID 46698799) is 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol is COc1ccc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N\CC2CCCO2)c(OC)c1.
What is the InChIKey of 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is PIPOAOLTXXUXFC-ZVKOUPCOSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-29-17-7-5-15(22(11-17)30-2)12-25-26-20(19-8-6-16(27)10-21(19)28)14-32-23(26)24-13-18-4-3-9-31-18/h5-8,10-12,14,18,27-28H,3-4,9,13H2,1-2H3/b24-23-,25-12+.
What are the key properties of 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 455.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 46698799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).