4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C25H23N3O5S — CID 135841026

IUPAC4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2cs/c(=N\Cc3ccccc3)n2N=Cc2ccc(O)c(O)c2O)c(OC)c1
InChIInChI=1S/C25H23N3O5S/c1-32-18-9-10-19(22(12-18)33-2)20-15-34-25(26-13-16-6-4-3-5-7-16)28(20)27-14-17-8-11-21(29)24(31)23(17)30/h3-12,14-15,29-31H,13H2,1-2H3/b26-25-,27-14?
InChIKeyXTKPJIVTDVPSMI-CBWAXPTJSA-N
MW477.54 g/mol
LogP4.33
Rot. Bonds7

About 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135841026) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135841026
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOc1ccc(-c2cs/c(=N\Cc3ccccc3)n2N=Cc2ccc(O)c(O)c2O)c(OC)c1
InChIInChI=1S/C25H23N3O5S/c1-32-18-9-10-19(22(12-18)33-2)20-15-34-25(26-13-16-6-4-3-5-7-16)28(20)27-14-17-8-11-21(29)24(31)23(17)30/h3-12,14-15,29-31H,13H2,1-2H3/b26-25-,27-14?
InChIKeyXTKPJIVTDVPSMI-CBWAXPTJSA-N
XLogP4.33
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(2,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993667
2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556373
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135823393
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
4-(2,4-dimethoxyphenyl)-3-(1H-indol-3-ylmethylideneamino)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 135765719
(Z)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 9410516
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
(Z)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(Z)-[(2R)-2-phenylpropylidene]amino]-1,3-thiazol-2-imine
CID 8003103

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135841026) is 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is COc1ccc(-c2cs/c(=N\Cc3ccccc3)n2N=Cc2ccc(O)c(O)c2O)c(OC)c1.
What is the InChIKey of 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is XTKPJIVTDVPSMI-CBWAXPTJSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-32-18-9-10-19(22(12-18)33-2)20-15-34-25(26-13-16-6-4-3-5-7-16)28(20)27-14-17-8-11-21(29)24(31)23(17)30/h3-12,14-15,29-31H,13H2,1-2H3/b26-25-,27-14?.
What are the key properties of 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 477.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135841026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).