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

C17H21N3O5S — CID 135766524

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O5S/c21-15(20-9-5-1-2-6-10-20)12-25-16(22)11-18-17-13-7-3-4-8-14(13)26(23,24)19-17/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyXYUXAOKPYAOGNK-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.67
Rot. Bonds4

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

[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766524) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135766524
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O5S/c21-15(20-9-5-1-2-6-10-20)12-25-16(22)11-18-17-13-7-3-4-8-14(13)26(23,24)19-17/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyXYUXAOKPYAOGNK-UHFFFAOYSA-N
XLogP0.67
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate with MolForge

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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-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135464086
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135737840
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833821

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766524) is [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is XYUXAOKPYAOGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c21-15(20-9-5-1-2-6-10-20)12-25-16(22)11-18-17-13-7-3-4-8-14(13)26(23,24)19-17/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 379.44 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).