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

C18H18BrNO2S — CID 118556169

IUPAC4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
SMILESCC[n+]1c(/C=C/c2ccc(O)c(OC)c2)sc2ccccc21.[Br-]
InChIInChI=1S/C18H17NO2S.BrH/c1-3-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20)16(12-13)21-2;/h4-12H,3H2,1-2H3;1H
InChIKeyBWKQULVBTUEHKN-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.10
Rot. Bonds4

About 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide

4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide (PubChem CID 118556169) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
PubChem CID118556169
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
SMILESCC[n+]1c(/C=C/c2ccc(O)c(OC)c2)sc2ccccc21.[Br-]
InChIInChI=1S/C18H17NO2S.BrH/c1-3-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20)16(12-13)21-2;/h4-12H,3H2,1-2H3;1H
InChIKeyBWKQULVBTUEHKN-UHFFFAOYSA-N
XLogP1.10
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide 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
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
4-[2-(2-ethylphenyl)ethenyl]-2-methoxyphenol
CID 175950011
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
N-[2-methoxy-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-N-methylnitrous amide
CID 171378726
benzenesulfonate;2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 170838443
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide (CID 118556169) is 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide is CC[n+]1c(/C=C/c2ccc(O)c(OC)c2)sc2ccccc21.[Br-].
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide?
The InChIKey is BWKQULVBTUEHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S.BrH/c1-3-19-14-6-4-5-7-17(14)22-18(19)11-9-13-8-10-15(20)16(12-13)21-2;/h4-12H,3H2,1-2H3;1H.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide?
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide has a molecular weight of 392.32 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide is sourced from PubChem (CID 118556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).