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

C13H15N3O3S — CID 135512407

IUPAC4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C13H15N3O3S/c1-3-14-13-16(8(2)7-20-13)15-6-9-4-5-10(17)12(19)11(9)18/h4-7,17-19H,3H2,1-2H3/b14-13-,15-6+
InChIKeyVGGCOZIFLBHMBZ-BWJHVJOTSA-N
MW293.35 g/mol
LogP1.78
Rot. Bonds3

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

4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135512407) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135512407
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C13H15N3O3S/c1-3-14-13-16(8(2)7-20-13)15-6-9-4-5-10(17)12(19)11(9)18/h4-7,17-19H,3H2,1-2H3/b14-13-,15-6+
InChIKeyVGGCOZIFLBHMBZ-BWJHVJOTSA-N
XLogP1.78
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
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
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135415484
(4E)-2,3-dihydroxy-4-[[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521588
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-[2-cyclohexylimino-4-hydroxy-4-(trifluoromethyl)-1,3-thiazolidin-3-yl]iminomethyl]benzene-1,2,3-triol
CID 136229627
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136272896
5-[(E)-[2-(2-bicyclo[2.2.1]heptanylimino)-4-methyl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,4-triol
CID 136229614
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrobromide
CID 136272895

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 135512407) is 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is VGGCOZIFLBHMBZ-BWJHVJOTSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-14-13-16(8(2)7-20-13)15-6-9-4-5-10(17)12(19)11(9)18/h4-7,17-19H,3H2,1-2H3/b14-13-,15-6+.
What are the key properties of 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 293.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135512407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).