2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate

C17H14ClNO6S — CID 8909001

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
SMILESO=C(COc1ccccc1Cl)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14ClNO6S/c18-13-6-2-3-7-14(13)25-11-16(20)24-10-9-19-17(21)12-5-1-4-8-15(12)26(19,22)23/h1-8H,9-11H2
InChIKeyBWKOJUTUECDEIR-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.11
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate (PubChem CID 8909001) has the molecular formula C17H14ClNO6S and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
PubChem CID8909001
Molecular FormulaC17H14ClNO6S
Molecular Weight395.82 g/mol
Exact Mass395.02
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
SMILESO=C(COc1ccccc1Cl)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H14ClNO6S/c18-13-6-2-3-7-14(13)25-11-16(20)24-10-9-19-17(21)12-5-1-4-8-15(12)26(19,22)23/h1-8H,9-11H2
InChIKeyBWKOJUTUECDEIR-UHFFFAOYSA-N
XLogP2.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-[2-(2,4-dichlorophenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2417315
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
CID 71895566
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate (CID 8909001) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate is O=C(COc1ccccc1Cl)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate?
The InChIKey is BWKOJUTUECDEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6S/c18-13-6-2-3-7-14(13)25-11-16(20)24-10-9-19-17(21)12-5-1-4-8-15(12)26(19,22)23/h1-8H,9-11H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate has a molecular weight of 395.82 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 8909001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).