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

C22H28N3S+ — CID 173408359

IUPAC4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)CCC[n+]1c(C=Cc2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C22H28N3S/c1-23(2)16-7-17-25-20-8-5-6-9-21(20)26-22(25)15-12-18-10-13-19(14-11-18)24(3)4/h5-6,8-15H,7,16-17H2,1-4H3/q+1
InChIKeyZJQDXSLXBSMCGZ-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.38
Rot. Bonds7

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

4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 173408359) has the molecular formula C22H28N3S+ and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID173408359
Molecular FormulaC22H28N3S+
Molecular Weight366.55 g/mol
Exact Mass366.20
IUPAC Name4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)CCC[n+]1c(C=Cc2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C22H28N3S/c1-23(2)16-7-17-25-20-8-5-6-9-21(20)26-22(25)15-12-18-10-13-19(14-11-18)24(3)4/h5-6,8-15H,7,16-17H2,1-4H3/q+1
InChIKeyZJQDXSLXBSMCGZ-UHFFFAOYSA-N
XLogP4.38
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
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'}

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

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
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
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
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
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
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 87598806

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 173408359) is 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)CCC[n+]1c(C=Cc2ccc(N(C)C)cc2)sc2ccccc21.
What is the InChIKey of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is ZJQDXSLXBSMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3S/c1-23(2)16-7-17-25-20-8-5-6-9-21(20)26-22(25)15-12-18-10-13-19(14-11-18)24(3)4/h5-6,8-15H,7,16-17H2,1-4H3/q+1.
What are the key properties of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 366.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 173408359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).