[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C21H22N2O5S — CID 8524229

IUPAC[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)CCc3ccccc3OC)sc2c1
InChIInChI=1S/C21H22N2O5S/c1-3-27-15-9-10-16-18(12-15)29-21(22-16)23-19(24)13-28-20(25)11-8-14-6-4-5-7-17(14)26-2/h4-7,9-10,12H,3,8,11,13H2,1-2H3,(H,22,23,24)
InChIKeyJWIADQHRBBEWJF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.82
Rot. Bonds9

About [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8524229) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID8524229
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)CCc3ccccc3OC)sc2c1
InChIInChI=1S/C21H22N2O5S/c1-3-27-15-9-10-16-18(12-15)29-21(22-16)23-19(24)13-28-20(25)11-8-14-6-4-5-7-17(14)26-2/h4-7,9-10,12H,3,8,11,13H2,1-2H3,(H,22,23,24)
InChIKeyJWIADQHRBBEWJF-UHFFFAOYSA-N
XLogP3.82
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate with MolForge

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Related Compounds

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2393453
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058

Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 8524229) is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is CCOc1ccc2nc(NC(=O)COC(=O)CCc3ccccc3OC)sc2c1.
What is the InChIKey of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is JWIADQHRBBEWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-27-15-9-10-16-18(12-15)29-21(22-16)23-19(24)13-28-20(25)11-8-14-6-4-5-7-17(14)26-2/h4-7,9-10,12H,3,8,11,13H2,1-2H3,(H,22,23,24).
What are the key properties of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 414.48 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8524229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).