2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid

C9H6ClNO3S — CID 18354181

IUPAC2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CSc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-7(5)11(4-15-6)8(12)9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyYWWGOYQXAHIXHW-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.82
Rot. Bonds

About 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid

2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid (PubChem CID 18354181) has the molecular formula C9H6ClNO3S and a molecular weight of 243.67 g/mol. Its IUPAC name is 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid
PubChem CID18354181
Molecular FormulaC9H6ClNO3S
Molecular Weight243.67 g/mol
Exact Mass242.98
IUPAC Name2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CSc2cccc(Cl)c21
InChIInChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-7(5)11(4-15-6)8(12)9(13)14/h1-3H,4H2,(H,13,14)
InChIKeyYWWGOYQXAHIXHW-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benazolin
CID 19662
Benazolin-ethyl
CID 3034351
Chlobenthiazone
CID 173964
2(3H)-Benzothiazolone, 4-chloro-3-ethyl-
CID 676574
Benazolin-potassium
CID 23703973
1-Methoxyethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4290555
Benazolin-dimethylammonium
CID 170071
sodium 4-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 23662536
2-(4-Chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 41097979
2-Butenyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 2058774
Benazolin-methyl ester
CID 817984
2-(5-chloro-2H-1,3-benzothiazol-3-yl)acetic acid
CID 91106372

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid (CID 18354181) is 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid is O=C(O)C(=O)N1CSc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid?
The InChIKey is YWWGOYQXAHIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-7(5)11(4-15-6)8(12)9(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid?
2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid has a molecular weight of 243.67 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2H-1,3-benzothiazol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 18354181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).