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

C18H18NO2S+ — CID 118556172

IUPAC2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
SMILESCC[n+]1c(/C=C/c2ccc(OC)cc2O)sc2ccccc21
InChIInChI=1S/C18H17NO2S/c1-3-19-15-6-4-5-7-17(15)22-18(19)11-9-13-8-10-14(21-2)12-16(13)20/h4-12H,3H2,1-2H3/p+1
InChIKeyQFVDIUMYGWBKLL-UHFFFAOYSA-O
MW312.41 g/mol
LogP4.09
Rot. Bonds4

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

2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol (PubChem CID 118556172) has the molecular formula C18H18NO2S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
PubChem CID118556172
Molecular FormulaC18H18NO2S+
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
SMILESCC[n+]1c(/C=C/c2ccc(OC)cc2O)sc2ccccc21
InChIInChI=1S/C18H17NO2S/c1-3-19-15-6-4-5-7-17(15)22-18(19)11-9-13-8-10-14(21-2)12-16(13)20/h4-12H,3H2,1-2H3/p+1
InChIKeyQFVDIUMYGWBKLL-UHFFFAOYSA-O
XLogP4.09
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
3-ethyl-2-[(E)-2-pyren-1-ylethenyl]-1,3-benzothiazol-3-ium
CID 132514178
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]-3-methylanilino]propanoic acid
CID 5477220
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
[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]pyrrolo[2,1-b][1,3]benzothiazol-1-yl]-phenylmethanone iodide
CID 15064311
5-methoxy-2-[(E)-prop-1-enyl]phenol
CID 18539717
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol?
The IUPAC name of 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol (CID 118556172) is 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol?
The canonical SMILES for 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol is CC[n+]1c(/C=C/c2ccc(OC)cc2O)sc2ccccc21.
What is the InChIKey of 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol?
The InChIKey is QFVDIUMYGWBKLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17NO2S/c1-3-19-15-6-4-5-7-17(15)22-18(19)11-9-13-8-10-14(21-2)12-16(13)20/h4-12H,3H2,1-2H3/p+1.
What are the key properties of 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol?
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol has a molecular weight of 312.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol is sourced from PubChem (CID 118556172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).