potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate

C14H12KNO6S — CID 23697535

IUPACpotassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)OC(C(=O)[O-])C(OC(C)=O)c1nc2ccccc2s1.[K+]
InChIInChI=1S/C14H13NO6S.K/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13;/h3-6,11-12H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyKANPLFQFGBGSQT-UHFFFAOYSA-M
MW361.42 g/mol
LogP-2.41
Rot. Bonds5

About potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate

potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 23697535) has the molecular formula C14H12KNO6S and a molecular weight of 361.42 g/mol. Its IUPAC name is potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Namepotassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID23697535
Molecular FormulaC14H12KNO6S
Molecular Weight361.42 g/mol
Exact Mass361.00
IUPAC Namepotassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(=O)OC(C(=O)[O-])C(OC(C)=O)c1nc2ccccc2s1.[K+]
InChIInChI=1S/C14H13NO6S.K/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13;/h3-6,11-12H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyKANPLFQFGBGSQT-UHFFFAOYSA-M
XLogP-2.41
TPSA105.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
(2S,5R,6R)-6-[acetyloxy(1,3-benzothiazol-2-yl)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14599263

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate (CID 23697535) is potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate is CC(=O)OC(C(=O)[O-])C(OC(C)=O)c1nc2ccccc2s1.[K+].
What is the InChIKey of potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is KANPLFQFGBGSQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO6S.K/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13;/h3-6,11-12H,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate?
potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 361.42 g/mol, XLogP of -2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3-diacetyloxy-3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 23697535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).