2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate

C21H19NO6S — CID 8525396

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)OCCN3C(=O)c4ccccc4S3(=O)=O)coc2c1
InChIInChI=1S/C21H19NO6S/c1-2-14-7-8-16-15(13-28-18(16)11-14)12-20(23)27-10-9-22-21(24)17-5-3-4-6-19(17)29(22,25)26/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyLNHFGQJNDMTETD-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.93
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate (PubChem CID 8525396) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
PubChem CID8525396
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)OCCN3C(=O)c4ccccc4S3(=O)=O)coc2c1
InChIInChI=1S/C21H19NO6S/c1-2-14-7-8-16-15(13-28-18(16)11-14)12-20(23)27-10-9-22-21(24)17-5-3-4-6-19(17)29(22,25)26/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyLNHFGQJNDMTETD-UHFFFAOYSA-N
XLogP2.93
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
(2-cyanophenyl)methyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846086
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525556
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
CID 2393677
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8846113
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525492
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525475
(1,3-dioxoisoindol-2-yl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 4529583

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate (CID 8525396) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate is CCc1ccc2c(CC(=O)OCCN3C(=O)c4ccccc4S3(=O)=O)coc2c1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The InChIKey is LNHFGQJNDMTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-2-14-7-8-16-15(13-28-18(16)11-14)12-20(23)27-10-9-22-21(24)17-5-3-4-6-19(17)29(22,25)26/h3-8,11,13H,2,9-10,12H2,1H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate has a molecular weight of 413.45 g/mol, XLogP of 2.93, 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-(6-ethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).