[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate

C21H19Cl2NO8S — CID 70092056

IUPAC[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
SMILESCOC(=O)COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C21H19Cl2NO8S/c1-11(2)13-7-12(31-9-17(25)30-3)8-16-18(13)20(26)24(33(16,28)29)10-32-21(27)19-14(22)5-4-6-15(19)23/h4-8,11H,9-10H2,1-3H3
InChIKeyBPGGQZKLRRAPCE-UHFFFAOYSA-N
MW516.36 g/mol
LogP3.63
Rot. Bonds7

About [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate

[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate (PubChem CID 70092056) has the molecular formula C21H19Cl2NO8S and a molecular weight of 516.36 g/mol. Its IUPAC name is [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
PubChem CID70092056
Molecular FormulaC21H19Cl2NO8S
Molecular Weight516.36 g/mol
Exact Mass515.02
IUPAC Name[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
SMILESCOC(=O)COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C21H19Cl2NO8S/c1-11(2)13-7-12(31-9-17(25)30-3)8-16-18(13)20(26)24(33(16,28)29)10-32-21(27)19-14(22)5-4-6-15(19)23/h4-8,11H,9-10H2,1-3H3
InChIKeyBPGGQZKLRRAPCE-UHFFFAOYSA-N
XLogP3.63
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The IUPAC name of [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate (CID 70092056) is [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate.
What is the SMILES notation for [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The canonical SMILES for [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate is COC(=O)COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The InChIKey is BPGGQZKLRRAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO8S/c1-11(2)13-7-12(31-9-17(25)30-3)8-16-18(13)20(26)24(33(16,28)29)10-32-21(27)19-14(22)5-4-6-15(19)23/h4-8,11H,9-10H2,1-3H3.
What are the key properties of [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
[6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate has a molecular weight of 516.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxy-2-oxoethoxy)-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 70092056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).