3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one

C16H21N3O4S — CID 135893546

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
SMILESCC[C@@H]1CN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CCO1
InChIInChI=1S/C16H21N3O4S/c1-2-12-11-19(9-10-23-12)15(20)7-8-17-16-13-5-3-4-6-14(13)24(21,22)18-16/h3-6,12H,2,7-11H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyAZWVZRREMUNLJX-GFCCVEGCSA-N
MW351.43 g/mol
LogP0.75
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one (PubChem CID 135893546) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
PubChem CID135893546
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
SMILESCC[C@@H]1CN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CCO1
InChIInChI=1S/C16H21N3O4S/c1-2-12-11-19(9-10-23-12)15(20)7-8-17-16-13-5-3-4-6-14(13)24(21,22)18-16/h3-6,12H,2,7-11H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyAZWVZRREMUNLJX-GFCCVEGCSA-N
XLogP0.75
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.75
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-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135975877
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 135616258
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137030066
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one (CID 135893546) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one is CC[C@@H]1CN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CCO1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one?
The InChIKey is AZWVZRREMUNLJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-12-11-19(9-10-23-12)15(20)7-8-17-16-13-5-3-4-6-14(13)24(21,22)18-16/h3-6,12H,2,7-11H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one has a molecular weight of 351.43 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 135893546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).