4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one

C8H7NO4S — CID 14984051

IUPAC4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C8H7NO4S/c1-13-5-3-2-4-6-7(5)8(10)9-14(6,11)12/h2-4H,1H3,(H,9,10)
InChIKeyIELNXGPPRWLPCZ-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.13
Rot. Bonds1

About 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one

4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 14984051) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID14984051
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C8H7NO4S/c1-13-5-3-2-4-6-7(5)8(10)9-14(6,11)12/h2-4H,1H3,(H,9,10)
InChIKeyIELNXGPPRWLPCZ-UHFFFAOYSA-N
XLogP0.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione
CID 1486522
2-Methoxy-5-sulfamoylbenzamide
CID 827160
2-Methoxy-N-(4-methylbenzenesulfonyl)benzamide
CID 2531951
1,2-Benzisothiazol-3(2H)-one, 5-methoxy-, 1,1-dioxide
CID 12381498
(2-Carbamoylphenyl) 4-methoxybenzenesulfonate
CID 7510344
6-Methoxy-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 11074727
3-Hydroxy-7-methoxy-1lambda6,2-benzothiazole-1,1-dione
CID 102084003
N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide
CID 171357154
3-Carbamoyl-4-methoxybenzenesulfinic acid
CID 130538060
2-Methoxy-5-(methylsulfamoyl)benzamide
CID 6472644
Saccharine carbonate
CID 129704779
4-trifluoroacetoxy-1,2-benzisothiazol-3(2H)-one-1,1-dioxide
CID 54372980

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one (CID 14984051) is 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is IELNXGPPRWLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c1-13-5-3-2-4-6-7(5)8(10)9-14(6,11)12/h2-4H,1H3,(H,9,10).
What are the key properties of 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one?
4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 213.21 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 14984051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).