[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

C21H22N2O5S — CID 9384959

IUPAC[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)COCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-27-16-10-8-15(9-11-16)22-21(25)14(2)28-20(24)13-26-12-19-23-17-6-4-5-7-18(17)29-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyDRFRSMOIDNNNJD-CQSZACIVSA-N
MW414.48 g/mol
LogP3.78
Rot. Bonds9

About [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (PubChem CID 9384959) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
PubChem CID9384959
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
SMILESCCOc1ccc(NC(=O)[C@@H](C)OC(=O)COCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-27-16-10-8-15(9-11-16)22-21(25)14(2)28-20(24)13-26-12-19-23-17-6-4-5-7-18(17)29-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyDRFRSMOIDNNNJD-CQSZACIVSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384983
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384981
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 9384992
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-ethoxyacetate
CID 8709124
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324359
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The IUPAC name of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate (CID 9384959) is [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate.
What is the SMILES notation for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The canonical SMILES for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is CCOc1ccc(NC(=O)[C@@H](C)OC(=O)COCc2nc3ccccc3s2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
The InChIKey is DRFRSMOIDNNNJD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-27-16-10-8-15(9-11-16)22-21(25)14(2)28-20(24)13-26-12-19-23-17-6-4-5-7-18(17)29-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate?
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate has a molecular weight of 414.48 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate is sourced from PubChem (CID 9384959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).