4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C21H21N3O4S — CID 135813503

IUPAC4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C21H21N3O4S/c1-4-9-22-21-24(23-12-14-5-6-15(25)10-19(14)26)18(13-29-21)17-11-16(27-2)7-8-20(17)28-3/h4-8,10-13,25-26H,1,9H2,2-3H3/b22-21-,23-12?
InChIKeyDAQFXCWVSCAZLE-XTWJKVAUSA-N
MW411.48 g/mol
LogP3.61
Rot. Bonds7

About 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135813503) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135813503
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C21H21N3O4S/c1-4-9-22-21-24(23-12-14-5-6-15(25)10-19(14)26)18(13-29-21)17-11-16(27-2)7-8-20(17)28-3/h4-8,10-13,25-26H,1,9H2,2-3H3/b22-21-,23-12?
InChIKeyDAQFXCWVSCAZLE-XTWJKVAUSA-N
XLogP3.61
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
4-[3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(oxolan-2-ylmethylimino)-1,3-thiazol-4-yl]benzene-1,3-diol
CID 46698799
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
2-[N-[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]naphthalen-1-ol
CID 135778684
4-(2,5-dimethoxyphenyl)-3-[(2-iodophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23855315
4-(2,5-dimethoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23935360
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135709905

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135813503) is 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is C=CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=Cc1ccc(O)cc1O.
What is the InChIKey of 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is DAQFXCWVSCAZLE-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-9-22-21-24(23-12-14-5-6-15(25)10-19(14)26)18(13-29-21)17-11-16(27-2)7-8-20(17)28-3/h4-8,10-13,25-26H,1,9H2,2-3H3/b22-21-,23-12?.
What are the key properties of 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 411.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135813503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).