5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one

C8H8N2O3S — CID 62387807

IUPAC5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C8H8N2O3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(10,12)13/h2-4H,9H2,1H3
InChIKeyNVPLNXYJCPCDAR-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.04
Rot. Bonds

About 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one

5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 62387807) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID62387807
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C8H8N2O3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(10,12)13/h2-4H,9H2,1H3
InChIKeyNVPLNXYJCPCDAR-UHFFFAOYSA-N
XLogP0.04
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 62387807) is 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is CN1C(=O)c2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NVPLNXYJCPCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-10-8(11)6-4-5(9)2-3-7(6)14(10,12)13/h2-4H,9H2,1H3.
What are the key properties of 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one?
5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 212.23 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 62387807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).