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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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).