7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

C10H12N2O3S — CID 117003872

IUPAC7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2cccc(N)c2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-6(2)12-10(13)7-4-3-5-8(11)9(7)16(12,14)15/h3-6H,11H2,1-2H3
InChIKeyOZLBWTDTOUWMBY-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.82
Rot. Bonds1

About 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one

7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 117003872) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID117003872
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)N1C(=O)c2cccc(N)c2S1(=O)=O
InChIInChI=1S/C10H12N2O3S/c1-6(2)12-10(13)7-4-3-5-8(11)9(7)16(12,14)15/h3-6H,11H2,1-2H3
InChIKeyOZLBWTDTOUWMBY-UHFFFAOYSA-N
XLogP0.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003876
CID 67714775
CID 67714775
sodium 2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-1-id-4-one
CID 13124860
calcium 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 19955421
potassium 2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-1-id-4-one
CID 20563508
8-ethyl-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768196
4-hydroxy-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 67242125
potassium;2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one;hydride
CID 173283620
1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
CID 138395997
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115569478
2-(4-amino-1,3-dioxoisoindol-2-yl)propanamide
CID 43421958
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123

Frequently Asked Questions

What is the IUPAC name of 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one (CID 117003872) is 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is CC(C)N1C(=O)c2cccc(N)c2S1(=O)=O.
What is the InChIKey of 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is OZLBWTDTOUWMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-6(2)12-10(13)7-4-3-5-8(11)9(7)16(12,14)15/h3-6H,11H2,1-2H3.
What are the key properties of 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one?
7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 240.28 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).