[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate

C19H17Cl2NO8S — CID 70044141

IUPAC[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
SMILESCCOc1cc(OCCO)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO8S/c1-2-28-14-8-11(29-7-6-23)9-15-17(14)18(24)22(31(15,26)27)10-30-19(25)16-12(20)4-3-5-13(16)21/h3-5,8-9,23H,2,6-7,10H2,1H3
InChIKeyXLUYUTGBDJJCFS-UHFFFAOYSA-N
MW490.32 g/mol
LogP2.72
Rot. Bonds8

About [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate

[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate (PubChem CID 70044141) has the molecular formula C19H17Cl2NO8S and a molecular weight of 490.32 g/mol. Its IUPAC name is [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
PubChem CID70044141
Molecular FormulaC19H17Cl2NO8S
Molecular Weight490.32 g/mol
Exact Mass489.01
IUPAC Name[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
SMILESCCOc1cc(OCCO)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO8S/c1-2-28-14-8-11(29-7-6-23)9-15-17(14)18(24)22(31(15,26)27)10-30-19(25)16-12(20)4-3-5-13(16)21/h3-5,8-9,23H,2,6-7,10H2,1H3
InChIKeyXLUYUTGBDJJCFS-UHFFFAOYSA-N
XLogP2.72
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The IUPAC name of [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate (CID 70044141) is [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate.
What is the SMILES notation for [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The canonical SMILES for [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate is CCOc1cc(OCCO)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
The InChIKey is XLUYUTGBDJJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO8S/c1-2-28-14-8-11(29-7-6-23)9-15-17(14)18(24)22(31(15,26)27)10-30-19(25)16-12(20)4-3-5-13(16)21/h3-5,8-9,23H,2,6-7,10H2,1H3.
What are the key properties of [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate?
[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate has a molecular weight of 490.32 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 70044141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).