propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide

C20H20BrNO2S — CID 14069439

IUPACpropan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCC(C)OC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C20H20NO2S.BrH/c1-15(2)23-20(22)14-21-17-10-6-7-11-18(17)24-19(21)13-12-16-8-4-3-5-9-16;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1/b13-12+;
InChIKeyJZACRPLRVVDKFC-UEIGIMKUSA-M
MW418.36 g/mol
LogP1.31
Rot. Bonds5

About propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide

propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide (PubChem CID 14069439) has the molecular formula C20H20BrNO2S and a molecular weight of 418.36 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
PubChem CID14069439
Molecular FormulaC20H20BrNO2S
Molecular Weight418.36 g/mol
Exact Mass417.04
IUPAC Namepropan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
SMILESCC(C)OC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[Br-]
InChIInChI=1S/C20H20NO2S.BrH/c1-15(2)23-20(22)14-21-17-10-6-7-11-18(17)24-19(21)13-12-16-8-4-3-5-9-16;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1/b13-12+;
InChIKeyJZACRPLRVVDKFC-UEIGIMKUSA-M
XLogP1.31
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
hexadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685274
octadecyl 2-[2-(benzylideneamino)-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 175685329
ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
CID 10697084
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The IUPAC name of propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide (CID 14069439) is propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide.
What is the SMILES notation for propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The canonical SMILES for propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide is CC(C)OC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21.[Br-].
What is the InChIKey of propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
The InChIKey is JZACRPLRVVDKFC-UEIGIMKUSA-M. The full InChI is InChI=1S/C20H20NO2S.BrH/c1-15(2)23-20(22)14-21-17-10-6-7-11-18(17)24-19(21)13-12-16-8-4-3-5-9-16;/h3-13,15H,14H2,1-2H3;1H/q+1;/p-1/b13-12+;.
What are the key properties of propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide?
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide has a molecular weight of 418.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide is sourced from PubChem (CID 14069439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).