5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol

C17H16NO2S+ — CID 59595404

IUPAC5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
SMILESCC[n+]1c(/C=C/c2cc(O)cc(O)c2)sc2ccccc21
InChIInChI=1S/C17H15NO2S/c1-2-18-15-5-3-4-6-16(15)21-17(18)8-7-12-9-13(19)11-14(20)10-12/h3-11H,2H2,1H3,(H-,19,20)/p+1/b8-7+
InChIKeyXXULFHWGRDHSPX-BQYQJAHWSA-O
MW298.39 g/mol
LogP3.79
Rot. Bonds3

About 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol

5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol (PubChem CID 59595404) has the molecular formula C17H16NO2S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
PubChem CID59595404
Molecular FormulaC17H16NO2S+
Molecular Weight298.39 g/mol
Exact Mass298.09
IUPAC Name5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
SMILESCC[n+]1c(/C=C/c2cc(O)cc(O)c2)sc2ccccc21
InChIInChI=1S/C17H15NO2S/c1-2-18-15-5-3-4-6-16(15)21-17(18)8-7-12-9-13(19)11-14(20)10-12/h3-11H,2H2,1H3,(H-,19,20)/p+1/b8-7+
InChIKeyXXULFHWGRDHSPX-BQYQJAHWSA-O
XLogP3.79
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59809417
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178
3-ethyl-2-[(E)-2-[5-(5-iodothiophen-2-yl)thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 161189474
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol (CID 59595404) is 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol is CC[n+]1c(/C=C/c2cc(O)cc(O)c2)sc2ccccc21.
What is the InChIKey of 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol?
The InChIKey is XXULFHWGRDHSPX-BQYQJAHWSA-O. The full InChI is InChI=1S/C17H15NO2S/c1-2-18-15-5-3-4-6-16(15)21-17(18)8-7-12-9-13(19)11-14(20)10-12/h3-11H,2H2,1H3,(H-,19,20)/p+1/b8-7+.
What are the key properties of 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol?
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol has a molecular weight of 298.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 59595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).