2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one

C14H9NO4S — CID 569566

IUPAC2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9NO4S/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)20(15,18)19/h1-9H
InChIKeyRMESWYTZUADOFK-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.67
Rot. Bonds1

About 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one

2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 569566) has the molecular formula C14H9NO4S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID569566
Molecular FormulaC14H9NO4S
Molecular Weight287.30 g/mol
Exact Mass287.03
IUPAC Name2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9NO4S/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)20(15,18)19/h1-9H
InChIKeyRMESWYTZUADOFK-UHFFFAOYSA-N
XLogP1.67
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 569566) is 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one is O=C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RMESWYTZUADOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)20(15,18)19/h1-9H.
What are the key properties of 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 287.30 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 569566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).