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

C9H9NO4S — CID 14984045

IUPAC4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C9H9NO4S/c1-2-14-6-4-3-5-7-8(6)9(11)10-15(7,12)13/h3-5H,2H2,1H3,(H,10,11)
InChIKeyMDCZVIPWZYFOTA-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.52
Rot. Bonds2

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

4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 14984045) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID14984045
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCOc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C9H9NO4S/c1-2-14-6-4-3-5-7-8(6)9(11)10-15(7,12)13/h3-5H,2H2,1H3,(H,10,11)
InChIKeyMDCZVIPWZYFOTA-UHFFFAOYSA-N
XLogP0.52
TPSA72.47 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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 11770128
2,6-diethoxybenzonitrile
CID 3018118
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
CID 67677158
CID 67677158
4,5-diethoxychromen-2-one
CID 90255780
4,7-diethoxy-2,3-dihydroinden-1-one
CID 10262901
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
8-ethoxy-1H-quinazoline-2,4-dione
CID 19604239
(2R)-2-(2-ethoxyphenyl)azetidine
CID 131015812

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one (CID 14984045) is 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one is CCOc1cccc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MDCZVIPWZYFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-2-14-6-4-3-5-7-8(6)9(11)10-15(7,12)13/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one?
4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 227.24 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 14984045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).