2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H17NO5S — CID 63630263

IUPAC2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOC(CN1C(=O)c2ccccc2S1(=O)=O)OCC
InChIInChI=1S/C13H17NO5S/c1-3-18-12(19-4-2)9-14-13(15)10-7-5-6-8-11(10)20(14,16)17/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPUOQSVFIXYWPOG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.23
Rot. Bonds6

About 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 63630263) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID63630263
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOC(CN1C(=O)c2ccccc2S1(=O)=O)OCC
InChIInChI=1S/C13H17NO5S/c1-3-18-12(19-4-2)9-14-13(15)10-7-5-6-8-11(10)20(14,16)17/h5-8,12H,3-4,9H2,1-2H3
InChIKeyPUOQSVFIXYWPOG-UHFFFAOYSA-N
XLogP1.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 63630263) is 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is CCOC(CN1C(=O)c2ccccc2S1(=O)=O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PUOQSVFIXYWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-18-12(19-4-2)9-14-13(15)10-7-5-6-8-11(10)20(14,16)17/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 299.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 63630263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).