(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate

C17H13Cl2NO7S — CID 70044525

IUPAC(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCOc1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C17H13Cl2NO7S/c1-2-26-12-6-9(21)7-13-15(12)16(22)20(28(13,24)25)8-27-17(23)14-10(18)4-3-5-11(14)19/h3-7,21H,2,8H2,1H3
InChIKeyRJCIDWGLYRNGCB-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.06
Rot. Bonds5

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

(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 70044525) has the molecular formula C17H13Cl2NO7S and a molecular weight of 446.26 g/mol. Its IUPAC name is (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID70044525
Molecular FormulaC17H13Cl2NO7S
Molecular Weight446.26 g/mol
Exact Mass444.98
IUPAC Name(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCOc1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C17H13Cl2NO7S/c1-2-26-12-6-9(21)7-13-15(12)16(22)20(28(13,24)25)8-27-17(23)14-10(18)4-3-5-11(14)19/h3-7,21H,2,8H2,1H3
InChIKeyRJCIDWGLYRNGCB-UHFFFAOYSA-N
XLogP3.06
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 70044525) is (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is CCOc1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is RJCIDWGLYRNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO7S/c1-2-26-12-6-9(21)7-13-15(12)16(22)20(28(13,24)25)8-27-17(23)14-10(18)4-3-5-11(14)19/h3-7,21H,2,8H2,1H3.
What are the key properties of (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 446.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-6-hydroxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 70044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).