potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

C9H5ClKNO3S — CID 23703973

IUPACpotassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[K+]
InChIInChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
InChIKeyBVAQOPQXUNGRCM-UHFFFAOYSA-M
MW281.76 g/mol
LogP-2.53
Rot. Bonds2

About potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate

potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 23703973) has the molecular formula C9H5ClKNO3S and a molecular weight of 281.76 g/mol. Its IUPAC name is potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namepotassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID23703973
Molecular FormulaC9H5ClKNO3S
Molecular Weight281.76 g/mol
Exact Mass280.93
IUPAC Namepotassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[K+]
InChIInChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
InChIKeyBVAQOPQXUNGRCM-UHFFFAOYSA-M
XLogP-2.53
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
Chlobenthiazone
CID 173964
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
2(3H)-Benzothiazolone, 4-chloro-3-ethyl-
CID 676574
Ethyl 5-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 14221219
1-Methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4290555
4-Chlorooxobenzothiazolin 3-yl-acetic acid
CID 18354181
Ethyl 2-(7-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 29920636
Benazolin-dimethylammonium
CID 170071
Benazolin-ethyl Impurity 4
CID 13040939
sodium 4-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 23662536

Frequently Asked Questions

What is the IUPAC name of potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 23703973) is potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is O=C([O-])Cn1c(=O)sc2cccc(Cl)c21.[K+].
What is the InChIKey of potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is BVAQOPQXUNGRCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1.
What are the key properties of potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 281.76 g/mol, XLogP of -2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 23703973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).