2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium

C22H28N3O2S+ — CID 7507713

IUPAC2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3O2S/c1-4-17-10-11-19-20(16-17)28-22(23-19)25(14-13-24(2)3)21(26)12-15-27-18-8-6-5-7-9-18/h5-11,16H,4,12-15H2,1-3H3/p+1
InChIKeyNIYLIOLNKFDOTB-UHFFFAOYSA-O
MW398.55 g/mol
LogP2.81
Rot. Bonds9

About 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium

2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium (PubChem CID 7507713) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
PubChem CID7507713
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)sc2c1
InChIInChI=1S/C22H27N3O2S/c1-4-17-10-11-19-20(16-17)28-22(23-19)25(14-13-24(2)3)21(26)12-15-27-18-8-6-5-7-9-18/h5-11,16H,4,12-15H2,1-3H3/p+1
InChIKeyNIYLIOLNKFDOTB-UHFFFAOYSA-O
XLogP2.81
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
3-[(6-ethyl-1,3-benzothiazol-2-yl)-(2-phenylacetyl)amino]propyl-dimethylazanium
CID 7512263
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7511445
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507698
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium (CID 7507713) is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium is CCc1ccc2nc(N(CC[NH+](C)C)C(=O)CCOc3ccccc3)sc2c1.
What is the InChIKey of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The InChIKey is NIYLIOLNKFDOTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-4-17-10-11-19-20(16-17)28-22(23-19)25(14-13-24(2)3)21(26)12-15-27-18-8-6-5-7-9-18/h5-11,16H,4,12-15H2,1-3H3/p+1.
What are the key properties of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium has a molecular weight of 398.55 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).