N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide

C21H23N2OS+ — CID 20695756

IUPACN-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
SMILESCCCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H23N2OS/c1-3-4-15-23-19-12-8-9-13-20(19)25-21(23)14-16-22(17(2)24)18-10-6-5-7-11-18/h5-14,16H,3-4,15H2,1-2H3/q+1
InChIKeyRELNVQHLMBCYPM-UHFFFAOYSA-N
MW351.50 g/mol
LogP5.01
Rot. Bonds6

About N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide

N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide (PubChem CID 20695756) has the molecular formula C21H23N2OS+ and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
PubChem CID20695756
Molecular FormulaC21H23N2OS+
Molecular Weight351.50 g/mol
Exact Mass351.15
IUPAC NameN-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
SMILESCCCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C21H23N2OS/c1-3-4-15-23-19-12-8-9-13-20(19)25-21(23)14-16-22(17(2)24)18-10-6-5-7-11-18/h5-14,16H,3-4,15H2,1-2H3/q+1
InChIKeyRELNVQHLMBCYPM-UHFFFAOYSA-N
XLogP5.01
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
CID 45379442
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 59006009
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
CID 54084639
N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
CID 171128532
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide
CID 135887982
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline
CID 23278964
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
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
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide?
The IUPAC name of N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide (CID 20695756) is N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide.
What is the SMILES notation for N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide?
The canonical SMILES for N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide is CCCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide?
The InChIKey is RELNVQHLMBCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2OS/c1-3-4-15-23-19-12-8-9-13-20(19)25-21(23)14-16-22(17(2)24)18-10-6-5-7-11-18/h5-14,16H,3-4,15H2,1-2H3/q+1.
What are the key properties of N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide?
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide has a molecular weight of 351.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide is sourced from PubChem (CID 20695756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).