2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium

C20H24N3O3S+ — CID 7208168

IUPAC2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1
InChIKeyMUEMDYDKAUJPLO-UHFFFAOYSA-O
MW386.50 g/mol
LogP1.86
Rot. Bonds8

About 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium

2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium (PubChem CID 7208168) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
PubChem CID7208168
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
SMILESCOc1cccc2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12
InChIInChI=1S/C20H23N3O3S/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1
InChIKeyMUEMDYDKAUJPLO-UHFFFAOYSA-O
XLogP1.86
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7511076
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]ethyl-dimethylazanium
CID 7577115
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide chloride
CID 53351247
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 43960722
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986154
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide;dihydrochloride
CID 56684306
2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium (CID 7208168) is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium is COc1cccc2sc(N(CC[NH+](C)C)C(=O)COc3ccccc3)nc12.
What is the InChIKey of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
The InChIKey is MUEMDYDKAUJPLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-22(2)12-13-23(18(24)14-26-15-8-5-4-6-9-15)20-21-19-16(25-3)10-7-11-17(19)27-20/h4-11H,12-14H2,1-3H3/p+1.
What are the key properties of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium?
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium has a molecular weight of 386.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7208168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).