potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate

C13H12KNO3S — CID 58580432

IUPACpotassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
SMILESO=C([O-])CCCC(=O)Cc1nc2ccccc2s1.[K+]
InChIInChI=1S/C13H13NO3S.K/c15-9(4-3-7-13(16)17)8-12-14-10-5-1-2-6-11(10)18-12;/h1-2,5-6H,3-4,7-8H2,(H,16,17);/q;+1/p-1
InChIKeyCTLFMQIICULOHC-UHFFFAOYSA-M
MW301.41 g/mol
LogP-1.67
Rot. Bonds6

About potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate

potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate (PubChem CID 58580432) has the molecular formula C13H12KNO3S and a molecular weight of 301.41 g/mol. Its IUPAC name is potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate.

Molecular Properties

Compound Namepotassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
PubChem CID58580432
Molecular FormulaC13H12KNO3S
Molecular Weight301.41 g/mol
Exact Mass301.02
IUPAC Namepotassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
SMILESO=C([O-])CCCC(=O)Cc1nc2ccccc2s1.[K+]
InChIInChI=1S/C13H13NO3S.K/c15-9(4-3-7-13(16)17)8-12-14-10-5-1-2-6-11(10)18-12;/h1-2,5-6H,3-4,7-8H2,(H,16,17);/q;+1/p-1
InChIKeyCTLFMQIICULOHC-UHFFFAOYSA-M
XLogP-1.67
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
1-(1,3-benzothiazol-2-yl)-4-(oxan-2-yl)butan-2-one
CID 63951362
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094
2-ethyl-1,3-benzothiazole
CID 123878265

Frequently Asked Questions

What is the IUPAC name of potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate?
The IUPAC name of potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate (CID 58580432) is potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate.
What is the SMILES notation for potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate?
The canonical SMILES for potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate is O=C([O-])CCCC(=O)Cc1nc2ccccc2s1.[K+].
What is the InChIKey of potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate?
The InChIKey is CTLFMQIICULOHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3S.K/c15-9(4-3-7-13(16)17)8-12-14-10-5-1-2-6-11(10)18-12;/h1-2,5-6H,3-4,7-8H2,(H,16,17);/q;+1/p-1.
What are the key properties of potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate?
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate has a molecular weight of 301.41 g/mol, XLogP of -1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate is sourced from PubChem (CID 58580432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).