5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one

C9H9NO4S — CID 145294698

IUPAC5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NS2=O
InChIInChI=1S/C9H9NO4S/c1-13-5-3-6-8(7(4-5)14-2)15(12)10-9(6)11/h3-4H,1-2H3,(H,10,11)
InChIKeyPPURUEZSSDCIGI-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.47
Rot. Bonds2

About 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one

5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one (PubChem CID 145294698) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one
PubChem CID145294698
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NS2=O
InChIInChI=1S/C9H9NO4S/c1-13-5-3-6-8(7(4-5)14-2)15(12)10-9(6)11/h3-4H,1-2H3,(H,10,11)
InChIKeyPPURUEZSSDCIGI-UHFFFAOYSA-N
XLogP0.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one (CID 145294698) is 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one is COc1cc(OC)c2c(c1)C(=O)NS2=O.
What is the InChIKey of 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is PPURUEZSSDCIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-13-5-3-6-8(7(4-5)14-2)15(12)10-9(6)11/h3-4H,1-2H3,(H,10,11).
What are the key properties of 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one?
5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 227.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 145294698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).