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

C21H21N3O5S — CID 30566373

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O5S/c1-3-24(21-23-16-6-4-5-7-17(16)30-21)18(25)13-29-19(26)12-22-20(27)14-8-10-15(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,27)
InChIKeyJPAFNKSZNBGPHM-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.63
Rot. Bonds8

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

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 30566373) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID30566373
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc(OC)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O5S/c1-3-24(21-23-16-6-4-5-7-17(16)30-21)18(25)13-29-19(26)12-22-20(27)14-8-10-15(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,27)
InChIKeyJPAFNKSZNBGPHM-UHFFFAOYSA-N
XLogP2.63
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671
[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] 4-(4-methylphenyl)-4-oxobutanoate
CID 28580758
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 33327680
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] 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
[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] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031624
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
CID 26552247
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)acetamide
CID 8718657

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (CID 30566373) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate is CCN(C(=O)COC(=O)CNC(=O)c1ccc(OC)cc1)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is JPAFNKSZNBGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-24(21-23-16-6-4-5-7-17(16)30-21)18(25)13-29-19(26)12-22-20(27)14-8-10-15(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,27).
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 427.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 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-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 30566373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).