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

C7H6N2O3S — CID 22061190

IUPAC4-amino-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C7H6N2O3S/c8-4-2-1-3-5-6(4)7(10)9-13(5,11)12/h1-3H,8H2,(H,9,10)
InChIKeyJQSVXJNTPDVVKM-UHFFFAOYSA-N
MW198.20 g/mol
LogP-0.30
Rot. Bonds

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

4-amino-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 22061190) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is 4-amino-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-amino-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID22061190
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name4-amino-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C7H6N2O3S/c8-4-2-1-3-5-6(4)7(10)9-13(5,11)12/h1-3H,8H2,(H,9,10)
InChIKeyJQSVXJNTPDVVKM-UHFFFAOYSA-N
XLogP-0.30
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-amino-1,1-dioxo-1,2-benzothiazol-3-one (CID 22061190) is 4-amino-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-amino-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-amino-1,1-dioxo-1,2-benzothiazol-3-one is Nc1cccc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 4-amino-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JQSVXJNTPDVVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-4-2-1-3-5-6(4)7(10)9-13(5,11)12/h1-3H,8H2,(H,9,10).
What are the key properties of 4-amino-1,1-dioxo-1,2-benzothiazol-3-one?
4-amino-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 198.20 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 22061190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).