4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol

C12H13N3O2S — CID 135415484

IUPAC4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
SMILESC/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,16-17H,1-2H3/b13-12-,14-6+
InChIKeyVAGXEILWHSXRFT-IBWGPUADSA-N
MW263.32 g/mol
LogP1.68
Rot. Bonds2

About 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol

4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol (PubChem CID 135415484) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
PubChem CID135415484
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
SMILESC/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,16-17H,1-2H3/b13-12-,14-6+
InChIKeyVAGXEILWHSXRFT-IBWGPUADSA-N
XLogP1.68
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-4-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135512407
4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135520037
(4E)-2,3-dihydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135512411
5-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229638
4-[[(4-Methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135415472
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,4-triol
CID 136229593
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
4-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229618
4-[(E)-[4-methyl-2-(3-methylbutan-2-ylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229619
4-[(E)-[2-cyclohexylimino-4-(2,2-dimethylpropyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229621
4-[(E)-(2-cyclohexylimino-4-ethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229623

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol (CID 135415484) is 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol is C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is VAGXEILWHSXRFT-IBWGPUADSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,16-17H,1-2H3/b13-12-,14-6+.
What are the key properties of 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 263.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135415484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).