2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate

C18H16FNO6S — CID 8667415

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C18H16FNO6S/c1-25-15-7-6-12(10-14(15)19)11-17(21)26-9-8-20-18(22)13-4-2-3-5-16(13)27(20,23)24/h2-7,10H,8-9,11H2,1H3
InChIKeyJFVWFOZJAQGQHO-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.76
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667415) has the molecular formula C18H16FNO6S and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667415
Molecular FormulaC18H16FNO6S
Molecular Weight393.39 g/mol
Exact Mass393.07
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C18H16FNO6S/c1-25-15-7-6-12(10-14(15)19)11-17(21)26-9-8-20-18(22)13-4-2-3-5-16(13)27(20,23)24/h2-7,10H,8-9,11H2,1H3
InChIKeyJFVWFOZJAQGQHO-UHFFFAOYSA-N
XLogP1.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525396
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
[2-oxo-2-(2-phenylanilino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667150
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422
2-[2-(2,4-dichlorophenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2417315

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667415) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1F.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is JFVWFOZJAQGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO6S/c1-25-15-7-6-12(10-14(15)19)11-17(21)26-9-8-20-18(22)13-4-2-3-5-16(13)27(20,23)24/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 393.39 g/mol, XLogP of 1.76, 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-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).