[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C21H22N2O3S — CID 8907009

IUPAC[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-23(16-9-5-4-6-10-16)21(25)15(2)26-20(24)14-13-19-22-17-11-7-8-12-18(17)27-19/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDOZJTPIWXZTXQF-OAHLLOKOSA-N
MW382.49 g/mol
LogP4.21
Rot. Bonds7

About [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 8907009) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID8907009
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCCN(C(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-23(16-9-5-4-6-10-16)21(25)15(2)26-20(24)14-13-19-22-17-11-7-8-12-18(17)27-19/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
InChIKeyDOZJTPIWXZTXQF-OAHLLOKOSA-N
XLogP4.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2394622
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 8907009) is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is CCN(C(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is DOZJTPIWXZTXQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-23(16-9-5-4-6-10-16)21(25)15(2)26-20(24)14-13-19-22-17-11-7-8-12-18(17)27-19/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 382.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 8907009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).