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

C16H23N4O3S+ — CID 135795973

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H22N4O3S/c1-2-19-9-11-20(12-10-19)15(21)7-8-17-16-13-5-3-4-6-14(13)24(22,23)18-16/h3-6H,2,7-12H2,1H3,(H,17,18)/p+1
InChIKeyAXNKZEFLEMDFLX-UHFFFAOYSA-O
MW351.45 g/mol
LogP-1.14
Rot. Bonds4

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 135795973) has the molecular formula C16H23N4O3S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID135795973
Molecular FormulaC16H23N4O3S+
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H22N4O3S/c1-2-19-9-11-20(12-10-19)15(21)7-8-17-16-13-5-3-4-6-14(13)24(22,23)18-16/h3-6H,2,7-12H2,1H3,(H,17,18)/p+1
InChIKeyAXNKZEFLEMDFLX-UHFFFAOYSA-O
XLogP-1.14
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 135623896
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
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]-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]propanamide
CID 135584831
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (CID 135795973) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is CC[NH+]1CCN(C(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is AXNKZEFLEMDFLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3S/c1-2-19-9-11-20(12-10-19)15(21)7-8-17-16-13-5-3-4-6-14(13)24(22,23)18-16/h3-6H,2,7-12H2,1H3,(H,17,18)/p+1.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 351.45 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 135795973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).