3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

C20H21N2O2S+ — CID 74006978

IUPAC3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESCN(C)c1ccc(C=Cc2sc3ccccc3[n+]2CCC(=O)O)cc1
InChIInChI=1S/C20H20N2O2S/c1-21(2)16-10-7-15(8-11-16)9-12-19-22(14-13-20(23)24)17-5-3-4-6-18(17)25-19/h3-12H,13-14H2,1-2H3/p+1
InChIKeySTJHOJMPJPYXNC-UHFFFAOYSA-O
MW353.47 g/mol
LogP3.90
Rot. Bonds6

About 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 74006978) has the molecular formula C20H21N2O2S+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
PubChem CID74006978
Molecular FormulaC20H21N2O2S+
Molecular Weight353.47 g/mol
Exact Mass353.13
IUPAC Name3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
SMILESCN(C)c1ccc(C=Cc2sc3ccccc3[n+]2CCC(=O)O)cc1
InChIInChI=1S/C20H20N2O2S/c1-21(2)16-10-7-15(8-11-16)9-12-19-22(14-13-20(23)24)17-5-3-4-6-18(17)25-19/h3-12H,13-14H2,1-2H3/p+1
InChIKeySTJHOJMPJPYXNC-UHFFFAOYSA-O
XLogP3.90
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 177446051
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 122581188
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 53233408
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[6-[3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 75984235
4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]butyl-[3-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]butyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 177460089
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
CID 67570967

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid (CID 74006978) is 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
The InChIKey is STJHOJMPJPYXNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O2S/c1-21(2)16-10-7-15(8-11-16)9-12-19-22(14-13-20(23)24)17-5-3-4-6-18(17)25-19/h3-12H,13-14H2,1-2H3/p+1.
What are the key properties of 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid?
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 353.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 74006978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).