[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

C20H20N2O5S — CID 28569671

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O5S/c1-3-22(20-21-16-6-4-5-7-17(16)28-20)18(23)12-27-19(24)13-26-15-10-8-14(25-2)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeyHQIJMUBCNLOPRJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.28
Rot. Bonds8

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 28569671) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID28569671
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O5S/c1-3-22(20-21-16-6-4-5-7-17(16)28-20)18(23)12-27-19(24)13-26-15-10-8-14(25-2)9-11-15/h4-11H,3,12-13H2,1-2H3
InChIKeyHQIJMUBCNLOPRJ-UHFFFAOYSA-N
XLogP3.28
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 30566373
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46821644
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703152
N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 43961325
2-[[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 78818021
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
[2-(N-methylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2365643

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 28569671) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is CCN(C(=O)COC(=O)COc1ccc(OC)cc1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is HQIJMUBCNLOPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-22(20-21-16-6-4-5-7-17(16)28-20)18(23)12-27-19(24)13-26-15-10-8-14(25-2)9-11-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 400.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 28569671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).