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

C9H5ClNO3S- — CID 41097979

IUPAC2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
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)/p-1
InChIKeyHYJSGOXICXYZGS-UHFFFAOYSA-M
MW242.66 g/mol
LogP0.47
Rot. Bonds2

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

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 41097979) has the molecular formula C9H5ClNO3S- and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID41097979
Molecular FormulaC9H5ClNO3S-
Molecular Weight242.66 g/mol
Exact Mass241.97
IUPAC Name2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
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)/p-1
InChIKeyHYJSGOXICXYZGS-UHFFFAOYSA-M
XLogP0.47
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 41097979) is 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is O=C([O-])Cn1c(=O)sc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is HYJSGOXICXYZGS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate?
2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 242.66 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 41097979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).