N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline

C20H23N2S+ — CID 158747918

IUPACN-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline
SMILESCCC(=Cc1sc2cc(C)ccc2[n+]1CC)Nc1ccccc1
InChIInChI=1S/C20H22N2S/c1-4-16(21-17-9-7-6-8-10-17)14-20-22(5-2)18-12-11-15(3)13-19(18)23-20/h6-14H,4-5H2,1-3H3/p+1
InChIKeyLTKQTWPMFXMYML-UHFFFAOYSA-O
MW323.49 g/mol
LogP5.38
Rot. Bonds5

About N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline

N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline (PubChem CID 158747918) has the molecular formula C20H23N2S+ and a molecular weight of 323.49 g/mol. Its IUPAC name is N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline.

Molecular Properties

Compound NameN-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline
PubChem CID158747918
Molecular FormulaC20H23N2S+
Molecular Weight323.49 g/mol
Exact Mass323.16
IUPAC NameN-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline
SMILESCCC(=Cc1sc2cc(C)ccc2[n+]1CC)Nc1ccccc1
InChIInChI=1S/C20H22N2S/c1-4-16(21-17-9-7-6-8-10-17)14-20-22(5-2)18-12-11-15(3)13-19(18)23-20/h6-14H,4-5H2,1-3H3/p+1
InChIKeyLTKQTWPMFXMYML-UHFFFAOYSA-O
XLogP5.38
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline 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

(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
CID 88704097
3-ethyl-2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole iodide
CID 53425631
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881
(2Z)-3-ethyl-2-[(E)-3-[3-ethyl-6-(methylamino)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-methyl-1,3-benzothiazol-6-amine
CID 177428063
3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3096461
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
CID 67572081
3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
CID 54146344

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline?
The IUPAC name of N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline (CID 158747918) is N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline.
What is the SMILES notation for N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline?
The canonical SMILES for N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline is CCC(=Cc1sc2cc(C)ccc2[n+]1CC)Nc1ccccc1.
What is the InChIKey of N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline?
The InChIKey is LTKQTWPMFXMYML-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2S/c1-4-16(21-17-9-7-6-8-10-17)14-20-22(5-2)18-12-11-15(3)13-19(18)23-20/h6-14H,4-5H2,1-3H3/p+1.
What are the key properties of N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline?
N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline has a molecular weight of 323.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)but-1-en-2-yl]aniline is sourced from PubChem (CID 158747918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).