[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate

C13H15N3O3S — CID 21401447

IUPAC[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate
SMILESCC(=O)OC1N(C)CC[N+]1([O-])c1nc2ccccc2s1
InChIInChI=1S/C13H15N3O3S/c1-9(17)19-13-15(2)7-8-16(13,18)12-14-10-5-3-4-6-11(10)20-12/h3-6,13H,7-8H2,1-2H3
InChIKeyMMAMUKYGZKDBBX-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.89
Rot. Bonds2

About [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate

[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate (PubChem CID 21401447) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate
PubChem CID21401447
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate
SMILESCC(=O)OC1N(C)CC[N+]1([O-])c1nc2ccccc2s1
InChIInChI=1S/C13H15N3O3S/c1-9(17)19-13-15(2)7-8-16(13,18)12-14-10-5-3-4-6-11(10)20-12/h3-6,13H,7-8H2,1-2H3
InChIKeyMMAMUKYGZKDBBX-UHFFFAOYSA-N
XLogP1.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
CID 21401426
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
1-[1-(1,3-benzothiazol-2-yl)-4-(methylamino)piperidin-1-ium-1-yl]ethanone
CID 57063412
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate
CID 88827521
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
2-methyl-1,3-benzothiazole;urea
CID 161197769
zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
5-acetyl-N-[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 26320561
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
CID 45228990
N-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 16952689

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate (CID 21401447) is [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate is CC(=O)OC1N(C)CC[N+]1([O-])c1nc2ccccc2s1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate?
The InChIKey is MMAMUKYGZKDBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9(17)19-13-15(2)7-8-16(13,18)12-14-10-5-3-4-6-11(10)20-12/h3-6,13H,7-8H2,1-2H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate?
[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate has a molecular weight of 293.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] acetate is sourced from PubChem (CID 21401447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).