2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C11H8Cl3NO3S — CID 4294591

IUPAC2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3NO3S/c12-11(13,14)6-18-9(16)5-15-7-3-1-2-4-8(7)19-10(15)17/h1-4H,5-6H2
InChIKeyBXEJPQGLNHHZSC-UHFFFAOYSA-N
MW340.62 g/mol
LogP2.98
Rot. Bonds3

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

2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 4294591) has the molecular formula C11H8Cl3NO3S and a molecular weight of 340.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID4294591
Molecular FormulaC11H8Cl3NO3S
Molecular Weight340.62 g/mol
Exact Mass338.93
IUPAC Name2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl3NO3S/c12-11(13,14)6-18-9(16)5-15-7-3-1-2-4-8(7)19-10(15)17/h1-4H,5-6H2
InChIKeyBXEJPQGLNHHZSC-UHFFFAOYSA-N
XLogP2.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
[1-chloro-3-oxo-4-(2-oxo-1,3-benzothiazol-3-yl)-2-(propoxymethyl)butan-2-yl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4199742
(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3371314
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
CID 20545506
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
CID 51056964
2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
CID 4215535
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 14221219

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 4294591) is 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is O=C(Cn1c(=O)sc2ccccc21)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is BXEJPQGLNHHZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO3S/c12-11(13,14)6-18-9(16)5-15-7-3-1-2-4-8(7)19-10(15)17/h1-4H,5-6H2.
What are the key properties of 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 340.62 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4294591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).