4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C24H23N2S+ — CID 54065591

IUPAC4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2sc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1
InChIKeyMCSGBFSEMVWBMB-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.47
Rot. Bonds5

About 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 54065591) has the molecular formula C24H23N2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID54065591
Molecular FormulaC24H23N2S+
Molecular Weight371.53 g/mol
Exact Mass371.16
IUPAC Name4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2sc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1
InChIKeyMCSGBFSEMVWBMB-UHFFFAOYSA-N
XLogP5.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
CID 67572081
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
CID 67570967
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
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]propanoic acid
CID 74006978
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
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-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 54065591) is 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is MCSGBFSEMVWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2S/c1-25(2)21-15-12-19(13-16-21)14-17-24-26(18-20-8-4-3-5-9-20)22-10-6-7-11-23(22)27-24/h3-17H,18H2,1-2H3/q+1.
What are the key properties of 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 371.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 54065591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).