2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate

C20H21NO7S — CID 8708061

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1OCC
InChIInChI=1S/C20H21NO7S/c1-3-26-16-10-9-14(13-17(16)27-4-2)20(23)28-12-11-21-19(22)15-7-5-6-8-18(15)29(21,24)25/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyDFSDFMOAPBXVAZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.49
Rot. Bonds8

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate (PubChem CID 8708061) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
PubChem CID8708061
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1OCC
InChIInChI=1S/C20H21NO7S/c1-3-26-16-10-9-14(13-17(16)27-4-2)20(23)28-12-11-21-19(22)15-7-5-6-8-18(15)29(21,24)25/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyDFSDFMOAPBXVAZ-UHFFFAOYSA-N
XLogP2.49
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
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 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 39967422
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 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
ethyl 3,4-diethoxybenzoate
CID 586407
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate (CID 8708061) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1OCC.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate?
The InChIKey is DFSDFMOAPBXVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-3-26-16-10-9-14(13-17(16)27-4-2)20(23)28-12-11-21-19(22)15-7-5-6-8-18(15)29(21,24)25/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate has a molecular weight of 419.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate is sourced from PubChem (CID 8708061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).