2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

C9H6ClNO3S — CID 19662

IUPAC2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
InChIKeyHYJSGOXICXYZGS-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.80
Rot. Bonds2

About 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 19662) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
PubChem CID19662
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
InChIKeyHYJSGOXICXYZGS-UHFFFAOYSA-N
XLogP1.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid 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

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
Benazolin-potassium
CID 23703973
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
Benazolin-dimethylammonium
CID 170071
Benazolin-ethyl Impurity 4
CID 13040939
Tiaramide-N-acetic acid
CID 13276639
sodium 4-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 23662536

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid (CID 19662) is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid is O=C(O)Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is HYJSGOXICXYZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 243.67 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 19662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).