2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone

C14H17N3O4S — CID 135922650

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CCO1
InChIInChI=1S/C14H17N3O4S/c1-10-9-17(6-7-21-10)13(18)8-15-14-11-4-2-3-5-12(11)22(19,20)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLBJSHOZSSCQIOP-JTQLQIEISA-N
MW323.37 g/mol
LogP-0.03
Rot. Bonds2

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone (PubChem CID 135922650) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
PubChem CID135922650
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CCO1
InChIInChI=1S/C14H17N3O4S/c1-10-9-17(6-7-21-10)13(18)8-15-14-11-4-2-3-5-12(11)22(19,20)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyLBJSHOZSSCQIOP-JTQLQIEISA-N
XLogP-0.03
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833821
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 135912779
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 18130481
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pentanamide
CID 135994905
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone (CID 135922650) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone is C[C@H]1CN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CCO1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is LBJSHOZSSCQIOP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10-9-17(6-7-21-10)13(18)8-15-14-11-4-2-3-5-12(11)22(19,20)16-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 323.37 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 135922650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).