[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C18H23N3O5S — CID 135766527

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O5S/c1-2-13-7-5-6-10-21(13)16(22)12-26-17(23)11-19-18-14-8-3-4-9-15(14)27(24,25)20-18/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyJMKOSDXBYPSTLN-ZDUSSCGKSA-N
MW393.47 g/mol
LogP1.06
Rot. Bonds5

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766527) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135766527
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O5S/c1-2-13-7-5-6-10-21(13)16(22)12-26-17(23)11-19-18-14-8-3-4-9-15(14)27(24,25)20-18/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyJMKOSDXBYPSTLN-ZDUSSCGKSA-N
XLogP1.06
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 23904804
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 137094590
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766487
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135535456
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766527) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is CC[C@H]1CCCCN1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is JMKOSDXBYPSTLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-13-7-5-6-10-21(13)16(22)12-26-17(23)11-19-18-14-8-3-4-9-15(14)27(24,25)20-18/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 393.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).