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

C21H21N3O5S — CID 4001566

IUPAC[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)C(C)NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H21N3O5S/c1-3-28-15-9-10-16-17(11-15)30-21(23-16)24-18(25)12-29-20(27)13(2)22-19(26)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyLMMVBWFLVOGSFM-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.00
Rot. Bonds8

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

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate (PubChem CID 4001566) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate.

Molecular Properties

Compound Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
PubChem CID4001566
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
SMILESCCOc1ccc2nc(NC(=O)COC(=O)C(C)NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H21N3O5S/c1-3-28-15-9-10-16-17(11-15)30-21(23-16)24-18(25)12-29-20(27)13(2)22-19(26)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyLMMVBWFLVOGSFM-UHFFFAOYSA-N
XLogP3.00
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4621212
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661243
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 23829632
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900

Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate?
The IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate (CID 4001566) is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate.
What is the SMILES notation for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate?
The canonical SMILES for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate is CCOc1ccc2nc(NC(=O)COC(=O)C(C)NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate?
The InChIKey is LMMVBWFLVOGSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-28-15-9-10-16-17(11-15)30-21(23-16)24-18(25)12-29-20(27)13(2)22-19(26)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate?
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate has a molecular weight of 427.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 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] 2-benzamidopropanoate is sourced from PubChem (CID 4001566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).