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

C14H15N3O2S — CID 135520037

IUPAC4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H15N3O2S/c1-3-6-15-14-17(10(2)9-20-14)16-8-11-4-5-12(18)13(19)7-11/h3-5,7-9,18-19H,1,6H2,2H3/b15-14-,16-8+
InChIKeyOMFKIZFFLMXWCJ-YOLTYTDCSA-N
MW289.36 g/mol
LogP2.24
Rot. Bonds4

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

4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135520037) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
PubChem CID135520037
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H15N3O2S/c1-3-6-15-14-17(10(2)9-20-14)16-8-11-4-5-12(18)13(19)7-11/h3-5,7-9,18-19H,1,6H2,2H3/b15-14-,16-8+
InChIKeyOMFKIZFFLMXWCJ-YOLTYTDCSA-N
XLogP2.24
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'isolated_alkene', '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
(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
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
4-((E)-(((E)-2-(Cyclohexylimino)-4-methylthiazol-3(2h)-yl)imino)methyl)benzene-1,2,3-triol
CID 135691163
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229610
5-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229615
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-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (CID 135520037) is 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is C=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is OMFKIZFFLMXWCJ-YOLTYTDCSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-6-15-14-17(10(2)9-20-14)16-8-11-4-5-12(18)13(19)7-11/h3-5,7-9,18-19H,1,6H2,2H3/b15-14-,16-8+.
What are the key properties of 4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 289.36 g/mol, XLogP of 2.24, 4 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-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135520037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).